(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H18F3N3O4 — CID 122015376

IUPAC(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1noc(C)c1CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H18F3N3O4/c1-3-11-8(7(2)24-19-11)4-18-13(23)20-5-9(12(21)22)10(6-20)14(15,16)17/h9-10H,3-6H2,1-2H3,(H,18,23)(H,21,22)/t9-,10-/m1/s1
InChIKeyZNEHCFFAUPXJKD-NXEZZACHSA-N
MW349.31 g/mol
LogP1.95
Rot. Bonds4

About (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122015376) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122015376
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1noc(C)c1CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H18F3N3O4/c1-3-11-8(7(2)24-19-11)4-18-13(23)20-5-9(12(21)22)10(6-20)14(15,16)17/h9-10H,3-6H2,1-2H3,(H,18,23)(H,21,22)/t9-,10-/m1/s1
InChIKeyZNEHCFFAUPXJKD-NXEZZACHSA-N
XLogP1.95
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015374
(3S,4S)-1-[2-(3,5-diethyl-1,2-oxazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949293
(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003063
(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122009451
(3R,4R)-3-cyclopentyl-N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 128683899
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122085813
(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 98542845
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxa-8-azaspiro[2.6]nonane-8-carboxamide
CID 128683883
N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 131960917

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122015376) is (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1noc(C)c1CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZNEHCFFAUPXJKD-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-3-11-8(7(2)24-19-11)4-18-13(23)20-5-9(12(21)22)10(6-20)14(15,16)17/h9-10H,3-6H2,1-2H3,(H,18,23)(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).