(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid

C18H19FN2O2 — CID 121411484

IUPAC(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
SMILESO=C(O)N(C[C@H]1CCNC1)c1ccc(F)cc1-c1ccccc1
InChIInChI=1S/C18H19FN2O2/c19-15-6-7-17(16(10-15)14-4-2-1-3-5-14)21(18(22)23)12-13-8-9-20-11-13/h1-7,10,13,20H,8-9,11-12H2,(H,22,23)/t13-/m0/s1
InChIKeyWBMCDGOYQLDHOR-ZDUSSCGKSA-N
MW314.36 g/mol
LogP3.59
Rot. Bonds4

About (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid

(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411484) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411484
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
SMILESO=C(O)N(C[C@H]1CCNC1)c1ccc(F)cc1-c1ccccc1
InChIInChI=1S/C18H19FN2O2/c19-15-6-7-17(16(10-15)14-4-2-1-3-5-14)21(18(22)23)12-13-8-9-20-11-13/h1-7,10,13,20H,8-9,11-12H2,(H,22,23)/t13-/m0/s1
InChIKeyWBMCDGOYQLDHOR-ZDUSSCGKSA-N
XLogP3.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-fluorophenyl)-4-methylphenyl]-[[(3R)-pyrrolidin-3-yl]methyl]carbamic acid
CID 121411225
[2-(3,5-dichlorophenyl)phenyl]-(pyrrolidin-3-ylmethyl)carbamic acid
CID 121411494
(2-bromophenyl)-(pyrrolidin-3-ylmethyl)carbamic acid
CID 121411467
[4-fluoro-2-(3-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411324
[4-fluoro-2-(3-methylphenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411373
[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
N-[(4-fluorophenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 19358411
N-benzyl-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 56831736
[2-(3-fluorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411237
3,5-bis(4-fluorophenyl)-N-methylbenzamide;N,N-dimethyl-1-pyrrolidin-3-ylmethanamine
CID 142426219
N-(2-fluorophenyl)-N-(piperidin-3-ylmethyl)propanamide
CID 142030462

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid (CID 121411484) is (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid is O=C(O)N(C[C@H]1CCNC1)c1ccc(F)cc1-c1ccccc1.
What is the InChIKey of (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is WBMCDGOYQLDHOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-15-6-7-17(16(10-15)14-4-2-1-3-5-14)21(18(22)23)12-13-8-9-20-11-13/h1-7,10,13,20H,8-9,11-12H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
(4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 314.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-phenylphenyl)-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).