benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate

C21H25ClN2O2 — CID 7022442

IUPACbenzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](CN1CCCC1)c1ccccc1Cl
InChIInChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-9-3-2-4-10-17)20(15-24-13-7-8-14-24)18-11-5-6-12-19(18)22/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1
InChIKeyCWZVLSCPBKADAJ-HXUWFJFHSA-N
MW372.90 g/mol
LogP4.75
Rot. Bonds6

About benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate

benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate (PubChem CID 7022442) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
PubChem CID7022442
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Namebenzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](CN1CCCC1)c1ccccc1Cl
InChIInChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-9-3-2-4-10-17)20(15-24-13-7-8-14-24)18-11-5-6-12-19(18)22/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1
InChIKeyCWZVLSCPBKADAJ-HXUWFJFHSA-N
XLogP4.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-methyl-N-[1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 2760536
benzyl N-methyl-N-[(1S)-1-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 7022446
benzyl N-[(1S)-1-(2H-indol-3-yl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
CID 97295322
benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
CID 2758653
benzyl N-methyl-N-[1-(1-methylpiperidin-4-yl)-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 2769576
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
CID 7022437
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]acetic acid
CID 66566879
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate (CID 7022442) is benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@H](CN1CCCC1)c1ccccc1Cl.
What is the InChIKey of benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate?
The InChIKey is CWZVLSCPBKADAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-9-3-2-4-10-17)20(15-24-13-7-8-14-24)18-11-5-6-12-19(18)22/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1.
What are the key properties of benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate?
benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate has a molecular weight of 372.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate is sourced from PubChem (CID 7022442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).