2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

C55H75B2N5O11 — CID 160771761

IUPAC2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)C[C@@H]4CCCCO4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCO[C@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1
InChIInChI=1S/C27H36BN3O5.C25H36BNO4.C3H3NO2/c1-26(2)19-13-21(26)27(3)22(14-19)35-28(36-27)23(12-18-8-6-5-7-9-18)30-24(32)15-20-17-31(10-11-34-20)25(33)16-29-4;1-24(2)18-14-20(24)25(3)21(15-18)30-26(31-25)22(13-17-9-5-4-6-10-17)27-23(28)16-19-11-7-8-12-29-19;4-2-1-3(5)6/h5-9,19-23H,10-17H2,1-3H3,(H,30,32);4-6,9-10,18-22H,7-8,11-16H2,1-3H3,(H,27,28);1H2,(H,5,6)/t19-,20+,21-,22+,23-,27-;18-,19-,20-,21+,22-,25-;/m00./s1
InChIKeyRZKIISJWIWWSRK-GRLYLUSCSA-N
MW1003.85 g/mol
LogP6.44
Rot. Bonds14

About 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (PubChem CID 160771761) has the molecular formula C55H75B2N5O11 and a molecular weight of 1003.85 g/mol. Its IUPAC name is 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
PubChem CID160771761
Molecular FormulaC55H75B2N5O11
Molecular Weight1003.85 g/mol
Exact Mass1003.56
IUPAC Name2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)C[C@@H]4CCCCO4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCO[C@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1
InChIInChI=1S/C27H36BN3O5.C25H36BNO4.C3H3NO2/c1-26(2)19-13-21(26)27(3)22(14-19)35-28(36-27)23(12-18-8-6-5-7-9-18)30-24(32)15-20-17-31(10-11-34-20)25(33)16-29-4;1-24(2)18-14-20(24)25(3)21(15-18)30-26(31-25)22(13-17-9-5-4-6-10-17)27-23(28)16-19-11-7-8-12-29-19;4-2-1-3(5)6/h5-9,19-23H,10-17H2,1-3H3,(H,30,32);4-6,9-10,18-22H,7-8,11-16H2,1-3H3,(H,27,28);1H2,(H,5,6)/t19-,20+,21-,22+,23-,27-;18-,19-,20-,21+,22-,25-;/m00./s1
InChIKeyRZKIISJWIWWSRK-GRLYLUSCSA-N
XLogP6.44
TPSA199.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.85
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide with MolForge

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Related Compounds

2-cyanoacetic acid;2-[(2S)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2R)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 160771762
2-cyanoacetic acid;2-cyclohexyl-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 158704368
2-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 142596255
tert-butyl (2R)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
CID 142596381
tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
CID 142596129
2-[(2R)-4-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-3,4-dimethylpentanoyl]morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 163749865
[(3S)-1-(2-cyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 142596177
2-cyanoacetic acid;[(1R)-1-[[(1S)-3-[2-cyano-4-(3,3-dimethylpyrrolidin-1-yl)-4-methylpent-2-enoyl]cyclohexyl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;cyclohexyl N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 163777964
3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 150113648
1-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2S)-piperidin-2-yl]methyl]urea
CID 142596560
1-methyl-3-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;piperidine
CID 142596338
1-[[(2S)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methyl]-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
CID 163952400

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The IUPAC name of 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (CID 160771761) is 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The canonical SMILES for 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)C[C@@H]4CCCCO4)O[C@@]3(C)[C@H]1C2.N#CCC(=O)O.[C-]#[N+]CC(=O)N1CCO[C@H](CC(=O)N[C@@H](Cc2ccccc2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.
What is the InChIKey of 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The InChIKey is RZKIISJWIWWSRK-GRLYLUSCSA-N. The full InChI is InChI=1S/C27H36BN3O5.C25H36BNO4.C3H3NO2/c1-26(2)19-13-21(26)27(3)22(14-19)35-28(36-27)23(12-18-8-6-5-7-9-18)30-24(32)15-20-17-31(10-11-34-20)25(33)16-29-4;1-24(2)18-14-20(24)25(3)21(15-18)30-26(31-25)22(13-17-9-5-4-6-10-17)27-23(28)16-19-11-7-8-12-29-19;4-2-1-3(5)6/h5-9,19-23H,10-17H2,1-3H3,(H,30,32);4-6,9-10,18-22H,7-8,11-16H2,1-3H3,(H,27,28);1H2,(H,5,6)/t19-,20+,21-,22+,23-,27-;18-,19-,20-,21+,22-,25-;/m00./s1.
What are the key properties of 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide has a molecular weight of 1003.85 g/mol, XLogP of 6.44, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;2-[(2R)-4-(2-isocyanoacetyl)morpholin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide;2-[(2S)-oxan-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is sourced from PubChem (CID 160771761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).