1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid

C17H25N3O4 — CID 122117008

IUPAC1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2C(=O)N2CC(C)CC(C(=O)O)C2)cn1
InChIInChI=1S/C17H25N3O4/c1-3-20-10-13(7-18-20)15-14(4-5-24-15)16(21)19-8-11(2)6-12(9-19)17(22)23/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,22,23)/t11?,12?,14-,15+/m0/s1
InChIKeyGUXMUANYNZZLNF-CXTZMWEQSA-N
MW335.40 g/mol
LogP1.55
Rot. Bonds4

About 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117008) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122117008
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCn1cc([C@H]2OCC[C@@H]2C(=O)N2CC(C)CC(C(=O)O)C2)cn1
InChIInChI=1S/C17H25N3O4/c1-3-20-10-13(7-18-20)15-14(4-5-24-15)16(21)19-8-11(2)6-12(9-19)17(22)23/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,22,23)/t11?,12?,14-,15+/m0/s1
InChIKeyGUXMUANYNZZLNF-CXTZMWEQSA-N
XLogP1.55
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122117008) is 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid is CCn1cc([C@H]2OCC[C@@H]2C(=O)N2CC(C)CC(C(=O)O)C2)cn1.
What is the InChIKey of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is GUXMUANYNZZLNF-CXTZMWEQSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-20-10-13(7-18-20)15-14(4-5-24-15)16(21)19-8-11(2)6-12(9-19)17(22)23/h7,10-12,14-15H,3-6,8-9H2,1-2H3,(H,22,23)/t11?,12?,14-,15+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolane-3-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).