[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

C20H23FN2O2 — CID 121411373

IUPAC[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCc1cccc(-c2cc(F)ccc2N(C[C@H]2CCN(C)C2)C(=O)O)c1
InChIInChI=1S/C20H23FN2O2/c1-14-4-3-5-16(10-14)18-11-17(21)6-7-19(18)23(20(24)25)13-15-8-9-22(2)12-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyZOCZBNXAPFZYLD-HNNXBMFYSA-N
MW342.41 g/mol
LogP4.24
Rot. Bonds4

About [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411373) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411373
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCc1cccc(-c2cc(F)ccc2N(C[C@H]2CCN(C)C2)C(=O)O)c1
InChIInChI=1S/C20H23FN2O2/c1-14-4-3-5-16(10-14)18-11-17(21)6-7-19(18)23(20(24)25)13-15-8-9-22(2)12-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyZOCZBNXAPFZYLD-HNNXBMFYSA-N
XLogP4.24
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-fluoro-2-(3-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411324
[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411523
[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411498
[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-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411288
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411246
[2-(3-fluorophenyl)-4-methylphenyl]-[[(3R)-pyrrolidin-3-yl]methyl]carbamic acid
CID 121411225
[2-(2,3-difluorophenyl)phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411292
[2-(3-fluorophenyl)-4-methylphenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411233
(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
CID 121411484

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (CID 121411373) is [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is Cc1cccc(-c2cc(F)ccc2N(C[C@H]2CCN(C)C2)C(=O)O)c1.
What is the InChIKey of [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is ZOCZBNXAPFZYLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-14-4-3-5-16(10-14)18-11-17(21)6-7-19(18)23(20(24)25)13-15-8-9-22(2)12-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 342.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).