[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid

C19H19F3N2O3 — CID 151276390

IUPAC[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)27-15-8-4-7-14(9-15)16-11-24(12-17(16)23-18(25)26)10-13-5-2-1-3-6-13/h1-9,16-17,23H,10-12H2,(H,25,26)/t16-,17+/m0/s1
InChIKeyNXLAWFQOGXEYSS-DLBZAZTESA-N
MW380.37 g/mol
LogP3.82
Rot. Bonds5

About [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid

[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 151276390) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
PubChem CID151276390
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)27-15-8-4-7-14(9-15)16-11-24(12-17(16)23-18(25)26)10-13-5-2-1-3-6-13/h1-9,16-17,23H,10-12H2,(H,25,26)/t16-,17+/m0/s1
InChIKeyNXLAWFQOGXEYSS-DLBZAZTESA-N
XLogP3.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
CID 154371099
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 118128720
N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 136583997
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 100745479

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid (CID 151276390) is [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is NXLAWFQOGXEYSS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)27-15-8-4-7-14(9-15)16-11-24(12-17(16)23-18(25)26)10-13-5-2-1-3-6-13/h1-9,16-17,23H,10-12H2,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid?
[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 380.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 151276390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).