cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H38BN3O6 — CID 91470794

About cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91470794) has the molecular formula C23H38BN3O6 and a molecular weight of 463.38 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91470794
• Molecular Formula: C23H38BN3O6
• Molecular Weight: 463.38 g/mol
• Exact Mass: 463.29
• IUPAC Name: cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCC1COB(O)[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C
• InChI: InChI=1S/C23H38BN3O6/c1-5-9-15-14-32-24(31)19(15)26-20(28)17-12-8-13-27(17)21(29)18(23(2,3)4)25-22(30)33-16-10-6-7-11-16/h5,15-19,31H,1,6-14H2,2-4H3,(H,25,30)(H,26,28)/t15?,17-,18+,19-/m0/s1
• InChIKey: JQXKJNUFJOCXSZ-DQXYTYHJSA-N
• XLogP: 1.79
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91470794) is cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCC1COB(O)[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C.

What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JQXKJNUFJOCXSZ-DQXYTYHJSA-N. The full InChI is InChI=1S/C23H38BN3O6/c1-5-9-15-14-32-24(31)19(15)26-20(28)17-12-8-13-27(17)21(29)18(23(2,3)4)25-22(30)33-16-10-6-7-11-16/h5,15-19,31H,1,6-14H2,2-4H3,(H,25,30)(H,26,28)/t15?,17-,18+,19-/m0/s1.

What are the key properties of cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 463.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2S)-1-[(2S)-2-[[(3R)-2-hydroxy-4-prop-2-enyloxaborolan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91470794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).