benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate

C21H26ClN2O2+ — CID 7022437

IUPACbenzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](C[NH+]1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-7-3-2-4-8-17)20(15-24-13-5-6-14-24)18-9-11-19(22)12-10-18/h2-4,7-12,20H,5-6,13-16H2,1H3/p+1/t20-/m1/s1
InChIKeyNKFRUBGRRCMOOP-HXUWFJFHSA-O
MW373.90 g/mol
LogP3.33
Rot. Bonds6

About benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate

benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate (PubChem CID 7022437) has the molecular formula C21H26ClN2O2+ and a molecular weight of 373.90 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
PubChem CID7022437
Molecular FormulaC21H26ClN2O2+
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC Namebenzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](C[NH+]1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-7-3-2-4-8-17)20(15-24-13-5-6-14-24)18-9-11-19(22)12-10-18/h2-4,7-12,20H,5-6,13-16H2,1H3/p+1/t20-/m1/s1
InChIKeyNKFRUBGRRCMOOP-HXUWFJFHSA-O
XLogP3.33
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
CID 7022442
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114
3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 175256757
(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6947664
3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 5037308
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
CID 129239472
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate (CID 7022437) is benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@H](C[NH+]1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate?
The InChIKey is NKFRUBGRRCMOOP-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-7-3-2-4-8-17)20(15-24-13-5-6-14-24)18-9-11-19(22)12-10-18/h2-4,7-12,20H,5-6,13-16H2,1H3/p+1/t20-/m1/s1.
What are the key properties of benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate?
benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate has a molecular weight of 373.90 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate is sourced from PubChem (CID 7022437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).