(2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid

C17H29NO6 — CID 22875541

IUPAC(2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
SMILESCCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C17H29NO6/c1-5-23-15(21)13(14(19)20)7-6-12-8-10-18(11-9-12)16(22)24-17(2,3)4/h12-13H,5-11H2,1-4H3,(H,19,20)
InChIKeyJWPJFLMFOALLCA-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.68
Rot. Bonds6

About (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid

(2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid (PubChem CID 22875541) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
PubChem CID22875541
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name(2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
SMILESCCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C17H29NO6/c1-5-23-15(21)13(14(19)20)7-6-12-8-10-18(11-9-12)16(22)24-17(2,3)4/h12-13H,5-11H2,1-4H3,(H,19,20)
InChIKeyJWPJFLMFOALLCA-UHFFFAOYSA-N
XLogP2.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The IUPAC name of (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid (CID 22875541) is (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid is CCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
The InChIKey is JWPJFLMFOALLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-5-23-15(21)13(14(19)20)7-6-12-8-10-18(11-9-12)16(22)24-17(2,3)4/h12-13H,5-11H2,1-4H3,(H,19,20).
What are the key properties of (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid?
(2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid has a molecular weight of 343.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 22875541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).