tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

C23H32ClN3O4 — CID 90675576

About tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675576) has the molecular formula C23H32ClN3O4 and a molecular weight of 449.98 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
• PubChem CID: 90675576
• Molecular Formula: C23H32ClN3O4
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.21
• IUPAC Name: tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Cl)C1
• InChI: InChI=1S/C23H32ClN3O4/c1-23(2,3)31-22(30)25-13-16-7-6-12-26(14-16)21(29)19-10-11-20(28)27(19)15-17-8-4-5-9-18(17)24/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,25,30)/t16?,19-/m0/s1
• InChIKey: QQBJVEILERBAKR-CVMIBEPCSA-N
• XLogP: 3.59
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675576) is tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Cl)C1.

What is the InChIKey of tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?

The InChIKey is QQBJVEILERBAKR-CVMIBEPCSA-N. The full InChI is InChI=1S/C23H32ClN3O4/c1-23(2,3)31-22(30)25-13-16-7-6-12-26(14-16)21(29)19-10-11-20(28)27(19)15-17-8-4-5-9-18(17)24/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,25,30)/t16?,19-/m0/s1.

What are the key properties of tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 449.98 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).