1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid

C17H29NO4 — CID 125149705

IUPAC1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid
SMILESCC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-3-15(22-14-6-4-5-12(2)11-14)16(19)18-9-7-13(8-10-18)17(20)21/h12-15H,3-11H2,1-2H3,(H,20,21)/t12-,14+,15-/m0/s1
InChIKeySDNLAHSRAFIPPR-CFVMTHIKSA-N
MW311.42 g/mol
LogP2.68
Rot. Bonds5

About 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid

1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid (PubChem CID 125149705) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid
PubChem CID125149705
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid
SMILESCC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-3-15(22-14-6-4-5-12(2)11-14)16(19)18-9-7-13(8-10-18)17(20)21/h12-15H,3-11H2,1-2H3,(H,20,21)/t12-,14+,15-/m0/s1
InChIKeySDNLAHSRAFIPPR-CFVMTHIKSA-N
XLogP2.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid (CID 125149705) is 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid is CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid?
The InChIKey is SDNLAHSRAFIPPR-CFVMTHIKSA-N. The full InChI is InChI=1S/C17H29NO4/c1-3-15(22-14-6-4-5-12(2)11-14)16(19)18-9-7-13(8-10-18)17(20)21/h12-15H,3-11H2,1-2H3,(H,20,21)/t12-,14+,15-/m0/s1.
What are the key properties of 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid?
1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid has a molecular weight of 311.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 125149705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).