tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C30H44ClN3O5 — CID 20743556

About tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 20743556) has the molecular formula C30H44ClN3O5 and a molecular weight of 562.15 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 20743556
• Molecular Formula: C30H44ClN3O5
• Molecular Weight: 562.15 g/mol
• Exact Mass: 561.30
• IUPAC Name: tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H44ClN3O5/c1-21-19-38-28(37)34(21)20-30(23-8-6-5-7-9-23)14-16-33(17-15-30)26(35)25(32-27(36)39-29(2,3)4)18-22-10-12-24(31)13-11-22/h10-13,21,23,25H,5-9,14-20H2,1-4H3,(H,32,36)
• InChIKey: NILMCASGVJMLLW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.15
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 20743556) is tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is CC1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is NILMCASGVJMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClN3O5/c1-21-19-38-28(37)34(21)20-30(23-8-6-5-7-9-23)14-16-33(17-15-30)26(35)25(32-27(36)39-29(2,3)4)18-22-10-12-24(31)13-11-22/h10-13,21,23,25H,5-9,14-20H2,1-4H3,(H,32,36).

What are the key properties of tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 562.15 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20743556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).