1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate

C17H31NO4 — CID 19361807

IUPAC1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate
SMILESCCCCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO4/c1-6-8-9-17(14(19)21-7-2)10-12-18(13-11-17)15(20)22-16(3,4)5/h6-13H2,1-5H3
InChIKeyMVIBNPPBSWIZMA-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.76
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate (PubChem CID 19361807) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate
PubChem CID19361807
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate
SMILESCCCCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO4/c1-6-8-9-17(14(19)21-7-2)10-12-18(13-11-17)15(20)22-16(3,4)5/h6-13H2,1-5H3
InChIKeyMVIBNPPBSWIZMA-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-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-butylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate (CID 19361807) is 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate is CCCCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate?
The InChIKey is MVIBNPPBSWIZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-6-8-9-17(14(19)21-7-2)10-12-18(13-11-17)15(20)22-16(3,4)5/h6-13H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-butylpiperidine-1,4-dicarboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.76, 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-butylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 19361807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).