3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate

C13H21NO5 — CID 86592536

IUPAC3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC(C(=O)OCC)C(O)C[C@@H]1C
InChIInChI=1S/C13H21NO5/c1-4-6-19-13(17)14-8-10(12(16)18-5-2)11(15)7-9(14)3/h4,9-11,15H,1,5-8H2,2-3H3/t9-,10?,11?/m0/s1
InChIKeyPFZYQILXVTXPPG-WHXUTIOJSA-N
MW271.31 g/mol
LogP0.94
Rot. Bonds4

About 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate

3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate (PubChem CID 86592536) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate
PubChem CID86592536
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC(C(=O)OCC)C(O)C[C@@H]1C
InChIInChI=1S/C13H21NO5/c1-4-6-19-13(17)14-8-10(12(16)18-5-2)11(15)7-9(14)3/h4,9-11,15H,1,5-8H2,2-3H3/t9-,10?,11?/m0/s1
InChIKeyPFZYQILXVTXPPG-WHXUTIOJSA-N
XLogP0.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 92525933
4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 10912041
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
ethyl 4-amino-2-hydroxycyclohexane-1-carboxylate
CID 117046513
bis(prop-2-enyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 21184997
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
tert-butyl carbamate;ethyl 2-ethenylcyclopropane-1-carboxylate
CID 143394150
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074782
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate (CID 86592536) is 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate is C=CCOC(=O)N1CC(C(=O)OCC)C(O)C[C@@H]1C.
What is the InChIKey of 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate?
The InChIKey is PFZYQILXVTXPPG-WHXUTIOJSA-N. The full InChI is InChI=1S/C13H21NO5/c1-4-6-19-13(17)14-8-10(12(16)18-5-2)11(15)7-9(14)3/h4,9-11,15H,1,5-8H2,2-3H3/t9-,10?,11?/m0/s1.
What are the key properties of 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate?
3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 86592536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).