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

C15H26ClNO4 — CID 22893203

IUPAC1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CCCl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26ClNO4/c1-5-20-12(18)15(6-9-16)7-10-17(11-8-15)13(19)21-14(2,3)4/h5-11H2,1-4H3
InChIKeyKIBNEMIIQVFXBM-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.20
Rot. Bonds4

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

1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate (PubChem CID 22893203) has the molecular formula C15H26ClNO4 and a molecular weight of 319.83 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate
PubChem CID22893203
Molecular FormulaC15H26ClNO4
Molecular Weight319.83 g/mol
Exact Mass319.16
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CCCl)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26ClNO4/c1-5-20-12(18)15(6-9-16)7-10-17(11-8-15)13(19)21-14(2,3)4/h5-11H2,1-4H3
InChIKeyKIBNEMIIQVFXBM-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-Butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
CID 16218276
Tert-butyl 4-(chloromethyl)-4-formylpiperidine-1-carboxylate
CID 53392200
Methyl 1-Boc-4-(chloromethyl)piperidine-4-carboxylate
CID 67410270
1-tert-butyl 4-Ethyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate
CID 129320030
1-Tert-butyl 4-ethyl 4-(fluoromethyl)piperidine-1,4-dicarboxylate
CID 135382752
1-O-tert-butyl 4-O-ethyl (3S)-3-fluoro-4-methylpiperidine-1,4-dicarboxylate
CID 142475933
Ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
CID 3333874
Isonipecotic acid, N-(5-chlorovaleryl)-, ethyl ester
CID 28727855
Isonipecotic acid, N-(5-chlorovaleryl)-, propyl ester
CID 91725743
Isonipecotic acid, N-(5-chlorovaleryl)-, butyl ester
CID 91728654
Isonipecotic acid, N-(5-chlorovaleryl)-, isobutyl ester
CID 91728655
Isonipecotic acid, N-(3-chloropropionyl)-, butyl ester
CID 91737622

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate (CID 22893203) is 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate is CCOC(=O)C1(CCCl)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate?
The InChIKey is KIBNEMIIQVFXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO4/c1-5-20-12(18)15(6-9-16)7-10-17(11-8-15)13(19)21-14(2,3)4/h5-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(2-chloroethyl)piperidine-1,4-dicarboxylate has a molecular weight of 319.83 g/mol, XLogP of 3.20, 4 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-chloroethyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 22893203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).