(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H20F3N3O4 — CID 122003063

IUPAC(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CC(C)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H20F3N3O4/c1-7(4-10-8(2)20-25-9(10)3)19-14(24)21-5-11(13(22)23)12(6-21)15(16,17)18/h7,11-12H,4-6H2,1-3H3,(H,19,24)(H,22,23)/t7?,11-,12-/m1/s1
InChIKeyQSEJUIPULNLNAX-VBPORKNPSA-N
MW363.34 g/mol
LogP2.13
Rot. Bonds4

About (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122003063) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122003063
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Name(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CC(C)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H20F3N3O4/c1-7(4-10-8(2)20-25-9(10)3)19-14(24)21-5-11(13(22)23)12(6-21)15(16,17)18/h7,11-12H,4-6H2,1-3H3,(H,19,24)(H,22,23)/t7?,11-,12-/m1/s1
InChIKeyQSEJUIPULNLNAX-VBPORKNPSA-N
XLogP2.13
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003767
(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015376
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004427
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-4,4-dimethylazepane-1-carboxamide
CID 71868178
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(2R)-2-(3-bromophenyl)-N-[(2S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]morpholine-4-carboxamide
CID 97065868
(2S)-2-(3-bromophenyl)-N-[(2R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]morpholine-4-carboxamide
CID 97065869
(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074009

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122003063) is (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1noc(C)c1CC(C)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QSEJUIPULNLNAX-VBPORKNPSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-7(4-10-8(2)20-25-9(10)3)19-14(24)21-5-11(13(22)23)12(6-21)15(16,17)18/h7,11-12H,4-6H2,1-3H3,(H,19,24)(H,22,23)/t7?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 363.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).