[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate

C19H19Cl2FN2O2 — CID 121425501

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2FN2O2/c1-24-8-2-3-14(24)11-26-19(25)23-18-7-5-13(22)10-15(18)12-4-6-16(20)17(21)9-12/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeySBRWRHDIBOFVBK-AWEZNQCLSA-N
MW397.28 g/mol
LogP5.44
Rot. Bonds4

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate (PubChem CID 121425501) has the molecular formula C19H19Cl2FN2O2 and a molecular weight of 397.28 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
PubChem CID121425501
Molecular FormulaC19H19Cl2FN2O2
Molecular Weight397.28 g/mol
Exact Mass396.08
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2FN2O2/c1-24-8-2-3-14(24)11-26-19(25)23-18-7-5-13(22)10-15(18)12-4-6-16(20)17(21)9-12/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeySBRWRHDIBOFVBK-AWEZNQCLSA-N
XLogP5.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(4-tert-butylphenyl)-4-fluorophenyl]carbamate
CID 121425528
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-fluorophenyl)-4-(hydroxymethyl)phenyl]carbamate
CID 121425540
2-(1-methylpyrrolidin-2-yl)ethyl N-[4-chloro-2-(3,5-difluorophenyl)phenyl]carbamate
CID 121425433
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 138711343
4-[[4-fluoro-2-(4-fluorophenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
CID 138680042
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
[3-(difluoromethyl)-1-methylpyrazol-4-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 66878522
(1-methylpyrrolidin-2-yl)methyl N-(2,6-dimethylphenyl)carbamate
CID 28801
(1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate
CID 169177800
methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
CID 58575050
2-(3-chloro-4-fluorophenyl)-4-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]aniline
CID 141438002
[(3R)-pyrrolidin-3-yl]methyl N-[2-(3,5-difluorophenyl)-4-fluorophenyl]carbamate
CID 121425435

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate (CID 121425501) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate is CN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The InChIKey is SBRWRHDIBOFVBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O2/c1-24-8-2-3-14(24)11-26-19(25)23-18-7-5-13(22)10-15(18)12-4-6-16(20)17(21)9-12/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate has a molecular weight of 397.28 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 121425501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).