[(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

C34H50BN3O5 — CID 174000689

About [(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

[(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 (PubChem CID 174000689) has the molecular formula C34H50BN3O5 and a molecular weight of 591.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 174000689
• Molecular Formula: C34H50BN3O5
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.38
• IUPAC Name: [(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
• SMILES: Cc1ccc(C[C@H](NC(=O)OC[C@H]2CCCN(C(=O)C(C#N)CC(C)(C)C)C2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C34H50BN3O5/c1-22-10-12-23(13-11-22)15-29(35-42-28-17-26-16-27(33(26,5)6)34(28,7)43-35)37-31(40)41-21-24-9-8-14-38(20-24)30(39)25(19-36)18-32(2,3)4/h10-13,24-29H,8-9,14-18,20-21H2,1-7H3,(H,37,40)/t24-,25?,26-,27-,28+,29-,34-/m0/s1
• InChIKey: NQDOOHYTMZKKDQ-ROJSWWQKSA-N
• XLogP: 5.71
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is Cc1ccc(C[C@H](NC(=O)OC[C@H]2CCCN(C(=O)C(C#N)CC(C)(C)C)C2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of [(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?

The InChIKey is NQDOOHYTMZKKDQ-ROJSWWQKSA-N. The full InChI is InChI=1S/C34H50BN3O5/c1-22-10-12-23(13-11-22)15-29(35-42-28-17-26-16-27(33(26,5)6)34(28,7)43-35)37-31(40)41-21-24-9-8-14-38(20-24)30(39)25(19-36)18-32(2,3)4/h10-13,24-29H,8-9,14-18,20-21H2,1-7H3,(H,37,40)/t24-,25?,26-,27-,28+,29-,34-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 591.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 174000689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).