[1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid

C21H25ClN2O2 — CID 57361755

IUPAC[1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1ccc(Cl)cc1)C(Cc1ccccc1)N1CCCC1
InChIInChI=1S/C21H25ClN2O2/c1-23(21(25)26)20(17-9-11-18(22)12-10-17)19(24-13-5-6-14-24)15-16-7-3-2-4-8-16/h2-4,7-12,19-20H,5-6,13-15H2,1H3,(H,25,26)
InChIKeyNQTPFXSQHIHZEQ-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.70
Rot. Bonds6

About [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid

[1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid (PubChem CID 57361755) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid
PubChem CID57361755
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name[1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1ccc(Cl)cc1)C(Cc1ccccc1)N1CCCC1
InChIInChI=1S/C21H25ClN2O2/c1-23(21(25)26)20(17-9-11-18(22)12-10-17)19(24-13-5-6-14-24)15-16-7-3-2-4-8-16/h2-4,7-12,19-20H,5-6,13-15H2,1H3,(H,25,26)
InChIKeyNQTPFXSQHIHZEQ-UHFFFAOYSA-N
XLogP4.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1,6-diphenyl-2,5-dipyrrolidin-1-ylhexane-3,4-diol
CID 142207135
1-[4-[1-(4-chlorophenyl)-2-phenylethyl]piperazin-1-yl]ethanol
CID 174310926
1-(4-chlorophenyl)-1-pyrrolidin-1-ylpropan-2-one
CID 70539121
2,2-bis(4-chlorophenyl)-N-methyl-N-(3-methyl-2-pyrrolidin-1-ylbutyl)acetamide
CID 19439899
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid
CID 146584607
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
2-(4-chlorophenyl)-2-pyrrolidin-1-ylethanamine;oxalic acid
CID 45075211
2-(4-chlorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 7496263
N,N-dimethyl-4-(2-phenyl-1-piperidin-1-ylethyl)aniline;hydrochloride
CID 54609342
N-benzyl-2-(4-chlorophenyl)-2-cyclopropyl-N-methylacetamide
CID 110301089
[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-methylcarbamic acid
CID 146585189

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid?
The IUPAC name of [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid (CID 57361755) is [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid.
What is the SMILES notation for [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid?
The canonical SMILES for [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid is CN(C(=O)O)C(c1ccc(Cl)cc1)C(Cc1ccccc1)N1CCCC1.
What is the InChIKey of [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid?
The InChIKey is NQTPFXSQHIHZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-23(21(25)26)20(17-9-11-18(22)12-10-17)19(24-13-5-6-14-24)15-16-7-3-2-4-8-16/h2-4,7-12,19-20H,5-6,13-15H2,1H3,(H,25,26).
What are the key properties of [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid?
[1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid has a molecular weight of 372.90 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid is sourced from PubChem (CID 57361755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).