[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate

C19H19Cl2FN2O2 — CID 140725176

IUPAC[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate
SMILESCN1CC[C@H](OC(=O)N(C)c2ccc(F)cc2-c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H19Cl2FN2O2/c1-23-6-5-16(11-23)26-19(25)24(2)18-4-3-15(22)10-17(18)12-7-13(20)9-14(21)8-12/h3-4,7-10,16H,5-6,11H2,1-2H3/t16-/m0/s1
InChIKeyOBNRUXSNANVVJQ-INIZCTEOSA-N
MW397.28 g/mol
LogP5.08
Rot. Bonds3

About [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate

[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate (PubChem CID 140725176) has the molecular formula C19H19Cl2FN2O2 and a molecular weight of 397.28 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate
PubChem CID140725176
Molecular FormulaC19H19Cl2FN2O2
Molecular Weight397.28 g/mol
Exact Mass396.08
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate
SMILESCN1CC[C@H](OC(=O)N(C)c2ccc(F)cc2-c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C19H19Cl2FN2O2/c1-23-6-5-16(11-23)26-19(25)24(2)18-4-3-15(22)10-17(18)12-7-13(20)9-14(21)8-12/h3-4,7-10,16H,5-6,11H2,1-2H3/t16-/m0/s1
InChIKeyOBNRUXSNANVVJQ-INIZCTEOSA-N
XLogP5.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-fluorophenyl)phenyl]-N-methylcarbamate
CID 140725174
[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid
CID 138693940
[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411390
(3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine
CID 141437991
[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411523
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411471
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224
[4-fluoro-2-(3-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411324
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411373
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411498

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate (CID 140725176) is [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate is CN1CC[C@H](OC(=O)N(C)c2ccc(F)cc2-c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate?
The InChIKey is OBNRUXSNANVVJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O2/c1-23-6-5-16(11-23)26-19(25)24(2)18-4-3-15(22)10-17(18)12-7-13(20)9-14(21)8-12/h3-4,7-10,16H,5-6,11H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate?
[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate has a molecular weight of 397.28 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate is sourced from PubChem (CID 140725176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).