[(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

C27H35BFN3O5 — CID 142596177

IUPAC[(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
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccc(F)cc4)NC(=O)O[C@H]4CCCN(C(=O)CC#N)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C27H35BFN3O5/c1-26(2)18-14-21(26)27(3)22(15-18)36-28(37-27)23(13-17-6-8-19(29)9-7-17)31-25(34)35-20-5-4-12-32(16-20)24(33)10-11-30/h6-9,18,20-23H,4-5,10,12-16H2,1-3H3,(H,31,34)/t18-,20-,21-,22+,23-,27-/m0/s1
InChIKeyIDNVVSBLRGKEAW-OOLMZSEQSA-N
MW511.40 g/mol
LogP3.64
Rot. Bonds6

About [(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

[(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 (PubChem CID 142596177) has the molecular formula C27H35BFN3O5 and a molecular weight of 511.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142596177
Molecular FormulaC27H35BFN3O5
Molecular Weight511.40 g/mol
Exact Mass511.27
IUPAC Name[(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
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccc(F)cc4)NC(=O)O[C@H]4CCCN(C(=O)CC#N)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C27H35BFN3O5/c1-26(2)18-14-21(26)27(3)22(15-18)36-28(37-27)23(13-17-6-8-19(29)9-7-17)31-25(34)35-20-5-4-12-32(16-20)24(33)10-11-30/h6-9,18,20-23H,4-5,10,12-16H2,1-3H3,(H,31,34)/t18-,20-,21-,22+,23-,27-/m0/s1
InChIKeyIDNVVSBLRGKEAW-OOLMZSEQSA-N
XLogP3.64
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
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
[(3S)-1-[2-cyano-6-(3,3-dimethylpyrrolidin-1-yl)-6-methylhept-4-ynoyl]piperidin-3-yl] N-[(1R)-2-[4-(trifluoromethyl)phenyl]-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 174151139
1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-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 142596264
[(3S)-1-(2-cyano-4,4-dimethylpentanoyl)piperidin-3-yl]methyl N-[(1R)-2-(4-methylphenyl)-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 174000689
cyclohexyl N-[(1R)-2-(1-benzofuran-3-yl)-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 158622928
1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-oxo-3-piperidin-1-ylpropanenitrile;N-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 142596334
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
(1S)-N-[(2S)-1-[[(1R)-2-(4-fluorophenyl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 127053285
2-amino-2-methyl-N-[(1R)-2-(4-methylphenyl)-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 68773118
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-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 159084913
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccc(F)cc4)NC(=O)O[C@H]4CCCN(C(=O)CC#N)C4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of [(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?
The InChIKey is IDNVVSBLRGKEAW-OOLMZSEQSA-N. The full InChI is InChI=1S/C27H35BFN3O5/c1-26(2)18-14-21(26)27(3)22(15-18)36-28(37-27)23(13-17-6-8-19(29)9-7-17)31-25(34)35-20-5-4-12-32(16-20)24(33)10-11-30/h6-9,18,20-23H,4-5,10,12-16H2,1-3H3,(H,31,34)/t18-,20-,21-,22+,23-,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 511.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142596177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).