tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C32H43Cl2N3O4 — CID 71171059

About tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 71171059) has the molecular formula C32H43Cl2N3O4 and a molecular weight of 604.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 71171059
• Molecular Formula: C32H43Cl2N3O4
• Molecular Weight: 604.62 g/mol
• Exact Mass: 603.26
• IUPAC Name: tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(CN1CCCC1)Oc1cc(Cl)ccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H43Cl2N3O4/c1-22(21-36-15-5-6-16-36)40-29-20-26(34)11-12-27(29)24-13-17-37(18-14-24)30(38)28(35-31(39)41-32(2,3)4)19-23-7-9-25(33)10-8-23/h7-12,20,22,24,28H,5-6,13-19,21H2,1-4H3,(H,35,39)/t22?,28-/m1/s1
• InChIKey: IODLBAPSEJDGAJ-AALRHGRASA-N
• XLogP: 6.70
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 71171059) is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(CN1CCCC1)Oc1cc(Cl)ccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is IODLBAPSEJDGAJ-AALRHGRASA-N. The full InChI is InChI=1S/C32H43Cl2N3O4/c1-22(21-36-15-5-6-16-36)40-29-20-26(34)11-12-27(29)24-13-17-37(18-14-24)30(38)28(35-31(39)41-32(2,3)4)19-23-7-9-25(33)10-8-23/h7-12,20,22,24,28H,5-6,13-19,21H2,1-4H3,(H,35,39)/t22?,28-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 604.62 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71171059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).