1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C17H26N4O4 — CID 122123640

IUPAC1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CC(C)CC(C(=O)O)C2)cn1
InChIInChI=1S/C17H26N4O4/c1-3-21-10-13(7-18-21)15-14(4-5-25-15)19-17(24)20-8-11(2)6-12(9-20)16(22)23/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,19,24)(H,22,23)/t11?,12?,14-,15+/m0/s1
InChIKeyOEWWFKMIMRCKRO-CXTZMWEQSA-N
MW350.42 g/mol
LogP1.49
Rot. Bonds4

About 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123640) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122123640
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CC(C)CC(C(=O)O)C2)cn1
InChIInChI=1S/C17H26N4O4/c1-3-21-10-13(7-18-21)15-14(4-5-25-15)19-17(24)20-8-11(2)6-12(9-20)16(22)23/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,19,24)(H,22,23)/t11?,12?,14-,15+/m0/s1
InChIKeyOEWWFKMIMRCKRO-CXTZMWEQSA-N
XLogP1.49
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122123640) is 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CCn1cc([C@H]2OCC[C@@H]2NC(=O)N2CC(C)CC(C(=O)O)C2)cn1.
What is the InChIKey of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is OEWWFKMIMRCKRO-CXTZMWEQSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-3-21-10-13(7-18-21)15-14(4-5-25-15)19-17(24)20-8-11(2)6-12(9-20)16(22)23/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,19,24)(H,22,23)/t11?,12?,14-,15+/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 1.49, 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]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).