1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate

C18H31NO4 — CID 86709503

IUPAC1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate
SMILESC=C(CC)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO4/c1-7-14(3)13-18(15(20)22-8-2)9-11-19(12-10-18)16(21)23-17(4,5)6/h3,7-13H2,1-2,4-6H3
InChIKeyVGUJNKCKNGXXTN-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.92
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate (PubChem CID 86709503) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate
PubChem CID86709503
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate
SMILESC=C(CC)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO4/c1-7-14(3)13-18(15(20)22-8-2)9-11-19(12-10-18)16(21)23-17(4,5)6/h3,7-13H2,1-2,4-6H3
InChIKeyVGUJNKCKNGXXTN-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate 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 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate (CID 86709503) is 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate is C=C(CC)CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate?
The InChIKey is VGUJNKCKNGXXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-7-14(3)13-18(15(20)22-8-2)9-11-19(12-10-18)16(21)23-17(4,5)6/h3,7-13H2,1-2,4-6H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(2-methylidenebutyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 86709503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).