benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

C20H23ClN2O2 — CID 70892372

IUPACbenzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2/c1-2-23(20(24)25-14-15-6-4-3-5-7-15)19-13-22-12-18(19)16-8-10-17(21)11-9-16/h3-11,18-19,22H,2,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyRQUZRHQAHYOISW-RBUKOAKNSA-N
MW358.87 g/mol
LogP4.05
Rot. Bonds5

About benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 70892372) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
PubChem CID70892372
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Namebenzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2/c1-2-23(20(24)25-14-15-6-4-3-5-7-15)19-13-22-12-18(19)16-8-10-17(21)11-9-16/h3-11,18-19,22H,2,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyRQUZRHQAHYOISW-RBUKOAKNSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-ethyl-N-[2-(methylamino)cyclohexyl]carbamate
CID 66569376
(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46215955
benzyl N-ethyl-N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]carbamate
CID 96553859
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
benzyl N-[(3R,5R)-5-hydroxypiperidin-3-yl]-N-methylcarbamate
CID 129231388
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
benzyl N-ethyl-N-(piperidin-3-ylmethyl)carbamate
CID 66569373
benzyl N-benzyl-N-(3-fluoropiperidin-4-yl)carbamate
CID 68612218

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate (CID 70892372) is benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
The InChIKey is RQUZRHQAHYOISW-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-2-23(20(24)25-14-15-6-4-3-5-7-15)19-13-22-12-18(19)16-8-10-17(21)11-9-16/h3-11,18-19,22H,2,12-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate?
benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 358.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 70892372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).