[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

C19H20ClFN2O2 — CID 121411224

IUPAC[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@H](CN(C(=O)O)c2ccccc2-c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C19H20ClFN2O2/c1-22-7-6-13(11-22)12-23(19(24)25)18-5-3-2-4-17(18)14-8-15(20)10-16(21)9-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyPTFUYBYYWFSJHJ-ZDUSSCGKSA-N
MW362.83 g/mol
LogP4.58
Rot. Bonds4

About [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411224) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411224
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@H](CN(C(=O)O)c2ccccc2-c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C19H20ClFN2O2/c1-22-7-6-13(11-22)12-23(19(24)25)18-5-3-2-4-17(18)14-8-15(20)10-16(21)9-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyPTFUYBYYWFSJHJ-ZDUSSCGKSA-N
XLogP4.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411336
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411246
[2-(2,4-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411512
[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411390
[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411498
[4-fluoro-2-(3-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411324
[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411292
[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411523
[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411288
[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411373
[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (CID 121411224) is [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is CN1CC[C@H](CN(C(=O)O)c2ccccc2-c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is PTFUYBYYWFSJHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-22-7-6-13(11-22)12-23(19(24)25)18-5-3-2-4-17(18)14-8-15(20)10-16(21)9-14/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 362.83 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).