tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate

C24H31ClN2O2 — CID 123560868

IUPACtert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@]1(Cc2ccccc2)CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O2/c1-23(2,3)29-22(28)27-14-13-24(15-18-7-5-4-6-8-18)17-26-16-21(24)19-9-11-20(25)12-10-19/h4-12,21,26H,13-17H2,1-3H3,(H,27,28)/t21-,24+/m1/s1
InChIKeyWPBCUDCXSUWUNR-QPPBQGQZSA-N
MW414.98 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 123560868) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate
PubChem CID123560868
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Nametert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@]1(Cc2ccccc2)CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O2/c1-23(2,3)29-22(28)27-14-13-24(15-18-7-5-4-6-8-18)17-26-16-21(24)19-9-11-20(25)12-10-19/h4-12,21,26H,13-17H2,1-3H3,(H,27,28)/t21-,24+/m1/s1
InChIKeyWPBCUDCXSUWUNR-QPPBQGQZSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate (CID 123560868) is tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@]1(Cc2ccccc2)CNC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is WPBCUDCXSUWUNR-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-23(2,3)29-22(28)27-14-13-24(15-18-7-5-4-6-8-18)17-26-16-21(24)19-9-11-20(25)12-10-19/h4-12,21,26H,13-17H2,1-3H3,(H,27,28)/t21-,24+/m1/s1.
What are the key properties of tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 414.98 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S,4R)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 123560868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).