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

C19H20Cl2N2O2 — CID 121425495

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O2/c1-23-10-4-5-14(23)12-25-19(24)22-18-7-3-2-6-16(18)15-9-8-13(20)11-17(15)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyWQJTZRBMSVJPIF-AWEZNQCLSA-N
MW379.29 g/mol
LogP5.30
Rot. Bonds4

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

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate (PubChem CID 121425495) has the molecular formula C19H20Cl2N2O2 and a molecular weight of 379.29 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate
PubChem CID121425495
Molecular FormulaC19H20Cl2N2O2
Molecular Weight379.29 g/mol
Exact Mass378.09
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O2/c1-23-10-4-5-14(23)12-25-19(24)22-18-7-3-2-6-16(18)15-9-8-13(20)11-17(15)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyWQJTZRBMSVJPIF-AWEZNQCLSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Velufenacin
CID 121425461
3-(4-chlorophenyl)propyl N-(4-pyrrolidin-3-ylphenyl)carbamate
CID 67239997
3'',5-Difluoro-
CID 117852102
US9828339, Example 174
CID 121425502
Phenyl-carbamic acid (3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-ylmethyl ester
CID 11462502
US9828339, Example 56
CID 117852052
US9828339, Example 54
CID 117852063
US9828339, Example 55
CID 117852064
US9828339, Example 72
CID 117852066
US9828339, Example 111
CID 117852067
US9828339, Example 73
CID 117852069
US9828339, Example 52
CID 117852085

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate (CID 121425495) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate is CN1CCC[C@H]1COC(=O)Nc1ccccc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate?
The InChIKey is WQJTZRBMSVJPIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2/c1-23-10-4-5-14(23)12-25-19(24)22-18-7-3-2-6-16(18)15-9-8-13(20)11-17(15)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(2,4-dichlorophenyl)phenyl]carbamate has a molecular weight of 379.29 g/mol, XLogP of 5.30, 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-(2,4-dichlorophenyl)phenyl]carbamate is sourced from PubChem (CID 121425495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).