[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid

C14H15F5N2O3 — CID 118128787

IUPAC[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CN([C@@H](CO)C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F5N2O3/c15-9-2-1-7(3-10(9)16)8-4-21(5-11(8)20-13(23)24)12(6-22)14(17,18)19/h1-3,8,11-12,20,22H,4-6H2,(H,23,24)/t8-,11+,12-/m0/s1
InChIKeyRJRFOSIJBRHFDQ-AXTRIDKLSA-N
MW354.28 g/mol
LogP1.92
Rot. Bonds4

About [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid

[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 118128787) has the molecular formula C14H15F5N2O3 and a molecular weight of 354.28 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID118128787
Molecular FormulaC14H15F5N2O3
Molecular Weight354.28 g/mol
Exact Mass354.10
IUPAC Name[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CN([C@@H](CO)C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F5N2O3/c15-9-2-1-7(3-10(9)16)8-4-21(5-11(8)20-13(23)24)12(6-22)14(17,18)19/h1-3,8,11-12,20,22H,4-6H2,(H,23,24)/t8-,11+,12-/m0/s1
InChIKeyRJRFOSIJBRHFDQ-AXTRIDKLSA-N
XLogP1.92
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 130275991
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 118128879
[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 118128720
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea
CID 165176153
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
CID 68936497
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,3-dimethoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041500
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041652
2-(3,4-difluorophenyl)-N-(1-hydroxypentan-3-yl)cyclopropane-1-carboxamide
CID 109479076
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
CID 142747353

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid (CID 118128787) is [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CN([C@@H](CO)C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is RJRFOSIJBRHFDQ-AXTRIDKLSA-N. The full InChI is InChI=1S/C14H15F5N2O3/c15-9-2-1-7(3-10(9)16)8-4-21(5-11(8)20-13(23)24)12(6-22)14(17,18)19/h1-3,8,11-12,20,22H,4-6H2,(H,23,24)/t8-,11+,12-/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid?
[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 354.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118128787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).