[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate

C29H41BN2O5 — CID 158711246

IUPAC[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate
SMILESC=CC(=O)N1CCC[C@@H]1COC(=O)N[C@@H](CCc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H41BN2O5/c1-6-26(33)32-15-7-8-22(32)18-35-27(34)31-25(14-13-20-11-9-19(2)10-12-20)30-36-24-17-21-16-23(28(21,3)4)29(24,5)37-30/h6,9-12,21-25H,1,7-8,13-18H2,2-5H3,(H,31,34)/t21-,22+,23-,24+,25-,29-/m0/s1
InChIKeyIITBXYAKPYFAIY-NMSYFLLASA-N
MW508.47 g/mol
LogP4.47
Rot. Bonds8

About [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate

[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate (PubChem CID 158711246) has the molecular formula C29H41BN2O5 and a molecular weight of 508.47 g/mol. Its IUPAC name is [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate.

Molecular Properties

Compound Name[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate
PubChem CID158711246
Molecular FormulaC29H41BN2O5
Molecular Weight508.47 g/mol
Exact Mass508.31
IUPAC Name[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate
SMILESC=CC(=O)N1CCC[C@@H]1COC(=O)N[C@@H](CCc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H41BN2O5/c1-6-26(33)32-15-7-8-22(32)18-35-27(34)31-25(14-13-20-11-9-19(2)10-12-20)30-36-24-17-21-16-23(28(21,3)4)29(24,5)37-30/h6,9-12,21-25H,1,7-8,13-18H2,2-5H3,(H,31,34)/t21-,22+,23-,24+,25-,29-/m0/s1
InChIKeyIITBXYAKPYFAIY-NMSYFLLASA-N
XLogP4.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(1R)-3-(4-methylphenyl)-1-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxamide
CID 10188011
[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-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 153277636
tert-butyl 2-[[(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]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 158635522
tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 174000644
[(2R)-1-[4-(4,4-difluoropiperidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl 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]carbamate
CID 153277884
1-[(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]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
[(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
[(2R)-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-isocyano-4-methylpent-2-enoyl]piperidin-2-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;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(2R)-1-(2-isocyanoacetyl)piperidin-2-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 159564854
(7-prop-2-enoyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl 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 155607062
benzyl N-[(2R)-1-[(2S)-2-[[(1S)-4-methoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131875311
benzyl N-[(2S)-1-[(2S)-2-[[(1R)-5-formamido-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-trimethylsilylpropan-2-yl]carbamate
CID 101064587
2-amino-3-cyclopropyloxy-N-[4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 174051303

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate?
The IUPAC name of [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate (CID 158711246) is [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate.
What is the SMILES notation for [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate?
The canonical SMILES for [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate is C=CC(=O)N1CCC[C@@H]1COC(=O)N[C@@H](CCc1ccc(C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate?
The InChIKey is IITBXYAKPYFAIY-NMSYFLLASA-N. The full InChI is InChI=1S/C29H41BN2O5/c1-6-26(33)32-15-7-8-22(32)18-35-27(34)31-25(14-13-20-11-9-19(2)10-12-20)30-36-24-17-21-16-23(28(21,3)4)29(24,5)37-30/h6,9-12,21-25H,1,7-8,13-18H2,2-5H3,(H,31,34)/t21-,22+,23-,24+,25-,29-/m0/s1.
What are the key properties of [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate?
[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate has a molecular weight of 508.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl N-[(1R)-3-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamate is sourced from PubChem (CID 158711246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).