[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

C21H25FN2O2 — CID 121411523

IUPAC[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCc1cc(C)cc(-c2cc(F)ccc2N(C[C@@H]2CCN(C)C2)C(=O)O)c1
InChIInChI=1S/C21H25FN2O2/c1-14-8-15(2)10-17(9-14)19-11-18(22)4-5-20(19)24(21(25)26)13-16-6-7-23(3)12-16/h4-5,8-11,16H,6-7,12-13H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyLBSCJFUJSZLNMH-MRXNPFEDSA-N
MW356.44 g/mol
LogP4.55
Rot. Bonds4

About [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411523) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411523
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCc1cc(C)cc(-c2cc(F)ccc2N(C[C@@H]2CCN(C)C2)C(=O)O)c1
InChIInChI=1S/C21H25FN2O2/c1-14-8-15(2)10-17(9-14)19-11-18(22)4-5-20(19)24(21(25)26)13-16-6-7-23(3)12-16/h4-5,8-11,16H,6-7,12-13H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyLBSCJFUJSZLNMH-MRXNPFEDSA-N
XLogP4.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411373
[4-fluoro-2-(3-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411324
[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411390
[2-(2,4-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411512
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224
[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411498
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411246
[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411336
[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411292
(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
CID 121411484
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411471
[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411288

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (CID 121411523) is [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is Cc1cc(C)cc(-c2cc(F)ccc2N(C[C@@H]2CCN(C)C2)C(=O)O)c1.
What is the InChIKey of [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is LBSCJFUJSZLNMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-14-8-15(2)10-17(9-14)19-11-18(22)4-5-20(19)24(21(25)26)13-16-6-7-23(3)12-16/h4-5,8-11,16H,6-7,12-13H2,1-3H3,(H,25,26)/t16-/m1/s1.
What are the key properties of [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 356.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).