methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate

C14H15F3N2O4 — CID 6933985

IUPACmethyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-23-12(21)11-6-10(20)7-19(11)13(22)18-9-4-2-3-8(5-9)14(15,16)17/h2-5,10-11,20H,6-7H2,1H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyFFANPHGIUWHMOR-QWRGUYRKSA-N
MW332.28 g/mol
LogP1.85
Rot. Bonds2

About methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 6933985) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID6933985
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-23-12(21)11-6-10(20)7-19(11)13(22)18-9-4-2-3-8(5-9)14(15,16)17/h2-5,10-11,20H,6-7H2,1H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyFFANPHGIUWHMOR-QWRGUYRKSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 2783038
methyl (4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 110191701
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304
2-(hydroxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 102786005
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
(2S)-1-[(3-carbamoylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107809446
(4S)-4-hydroxy-N-[3-(trifluoromethyl)phenyl]-1,2-oxazolidine-2-carboxamide
CID 1483774
(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714809
2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72887597
(2S)-2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97277081
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
4-hydroxy-1-[(3-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186085

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate (CID 6933985) is methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is FFANPHGIUWHMOR-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-23-12(21)11-6-10(20)7-19(11)13(22)18-9-4-2-3-8(5-9)14(15,16)17/h2-5,10-11,20H,6-7H2,1H3,(H,18,22)/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6933985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).