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

C16H24N4O4 — CID 122012095

IUPAC1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC(C)(C(=O)O)C2)cn1
InChIInChI=1S/C16H24N4O4/c1-3-20-9-11(8-17-20)13-12(4-7-24-13)18-15(23)19-6-5-16(2,10-19)14(21)22/h8-9,12-13H,3-7,10H2,1-2H3,(H,18,23)(H,21,22)/t12-,13+,16?/m0/s1
InChIKeyOTBQMJHGFCVYOD-FTLRAWMYSA-N
MW336.39 g/mol
LogP1.24
Rot. Bonds4

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

1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122012095) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122012095
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC(C)(C(=O)O)C2)cn1
InChIInChI=1S/C16H24N4O4/c1-3-20-9-11(8-17-20)13-12(4-7-24-13)18-15(23)19-6-5-16(2,10-19)14(21)22/h8-9,12-13H,3-7,10H2,1-2H3,(H,18,23)(H,21,22)/t12-,13+,16?/m0/s1
InChIKeyOTBQMJHGFCVYOD-FTLRAWMYSA-N
XLogP1.24
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012094
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(1-prop-2-enylpiperidin-4-yl)urea
CID 86817438
1-(4,4-dimethylpentyl)-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 86817439
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
cis-(1S,3R)-3-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066894
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-[2-(4-methylpyrazol-1-yl)ethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]urea
CID 128996222
1-[2-(cyclopenten-1-yl)ethyl]-3-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]urea
CID 129003225
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 129006141

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122012095) is 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CCC(C)(C(=O)O)C2)cn1.
What is the InChIKey of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OTBQMJHGFCVYOD-FTLRAWMYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-3-20-9-11(8-17-20)13-12(4-7-24-13)18-15(23)19-6-5-16(2,10-19)14(21)22/h8-9,12-13H,3-7,10H2,1-2H3,(H,18,23)(H,21,22)/t12-,13+,16?/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).