tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

C22H34F2N2O4 — CID 59115631

About tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (PubChem CID 59115631) has the molecular formula C22H34F2N2O4 and a molecular weight of 428.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
• PubChem CID: 59115631
• Molecular Formula: C22H34F2N2O4
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.25
• IUPAC Name: tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
• SMILES: CC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C
• InChI: InChI=1S/C22H34F2N2O4/c1-12(27)17-15-14(21(15,5)6)11-26(17)18(28)16(25-19(29)30-20(2,3)4)13-7-9-22(23,24)10-8-13/h13-17H,7-11H2,1-6H3,(H,25,29)/t14-,15-,16-,17?/m0/s1
• InChIKey: DIRBRVZWYPVWQM-RXMKTKRKSA-N
• XLogP: 3.78
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (CID 59115631) is tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is CC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C.

What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

The InChIKey is DIRBRVZWYPVWQM-RXMKTKRKSA-N. The full InChI is InChI=1S/C22H34F2N2O4/c1-12(27)17-15-14(21(15,5)6)11-26(17)18(28)16(25-19(29)30-20(2,3)4)13-7-9-22(23,24)10-8-13/h13-17H,7-11H2,1-6H3,(H,25,29)/t14-,15-,16-,17?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 428.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 59115631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).