[(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid

C15H18F3N3O3 — CID 146217823

IUPAC[(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CNC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)10-3-1-9(2-4-10)5-6-19-13(22)12-7-11(8-20-12)21-14(23)24/h1-4,11-12,20-21H,5-8H2,(H,19,22)(H,23,24)/t11-,12?/m1/s1
InChIKeyZJEOXBDTNHXVQU-JHJMLUEUSA-N
MW345.32 g/mol
LogP1.36
Rot. Bonds5

About [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid

[(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 146217823) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid
PubChem CID146217823
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name[(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CNC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)10-3-1-9(2-4-10)5-6-19-13(22)12-7-11(8-20-12)21-14(23)24/h1-4,11-12,20-21H,5-8H2,(H,19,22)(H,23,24)/t11-,12?/m1/s1
InChIKeyZJEOXBDTNHXVQU-JHJMLUEUSA-N
XLogP1.36
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-benzamidopyrrolidine-2-carbonyl)amino]propanoic acid
CID 67392953
(1R,5R)-9-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 98405028
2-[[4-[(4-methylbenzoyl)amino]pyrrolidine-2-carbonyl]amino]acetic acid
CID 67392326
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
[(3R)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid
CID 146218024
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111630159
N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]cyclopentanecarboxamide
CID 46430265
4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 126622634
2-oxo-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 154260012
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
(2R,4S)-4-hydroxy-N-[(2R)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 125138913
(2S,4S)-4-hydroxy-N-[(2R)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 125152598

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid (CID 146217823) is [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@H]1CNC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is ZJEOXBDTNHXVQU-JHJMLUEUSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c16-15(17,18)10-3-1-9(2-4-10)5-6-19-13(22)12-7-11(8-20-12)21-14(23)24/h1-4,11-12,20-21H,5-8H2,(H,19,22)(H,23,24)/t11-,12?/m1/s1.
What are the key properties of [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid?
[(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 345.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 146217823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).