(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H21F3N4O4 — CID 122012094

IUPAC(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C16H21F3N4O4/c1-2-23-6-9(5-20-23)13-12(3-4-27-13)21-15(26)22-7-10(14(24)25)11(8-22)16(17,18)19/h5-6,10-13H,2-4,7-8H2,1H3,(H,21,26)(H,24,25)/t10-,11-,12+,13-/m1/s1
InChIKeyNIBCLKGMJPXQAX-FVCCEPFGSA-N
MW390.36 g/mol
LogP1.64
Rot. Bonds4

About (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122012094) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122012094
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C16H21F3N4O4/c1-2-23-6-9(5-20-23)13-12(3-4-27-13)21-15(26)22-7-10(14(24)25)11(8-22)16(17,18)19/h5-6,10-13H,2-4,7-8H2,1H3,(H,21,26)(H,24,25)/t10-,11-,12+,13-/m1/s1
InChIKeyNIBCLKGMJPXQAX-FVCCEPFGSA-N
XLogP1.64
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-difluoro-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 128736970
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 128914803
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-1-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 167966431
1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122012092
(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012093
1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012095
1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123640
4-hydroxy-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-1-azaspiro[4.4]nonane-1-carboxamide
CID 128737031
2-cyclopentyl-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]pyrrolidine-1-carboxamide
CID 128915274
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 129006141
1-(2,2-dimethyloxolan-3-yl)-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 132325985
1-[(2,5-dimethyloxolan-3-yl)methyl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 132326043

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122012094) is (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1.
What is the InChIKey of (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NIBCLKGMJPXQAX-FVCCEPFGSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-2-23-6-9(5-20-23)13-12(3-4-27-13)21-15(26)22-7-10(14(24)25)11(8-22)16(17,18)19/h5-6,10-13H,2-4,7-8H2,1H3,(H,21,26)(H,24,25)/t10-,11-,12+,13-/m1/s1.
What are the key properties of (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 390.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).