ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate

C14H25NO3 — CID 4580399

IUPACethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H25NO3/c1-5-18-13(17)11-7-6-8-15(10-11)12(16)9-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyVYJLAAVECACMKH-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.22
Rot. Bonds3

About ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate

ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate (PubChem CID 4580399) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate
PubChem CID4580399
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H25NO3/c1-5-18-13(17)11-7-6-8-15(10-11)12(16)9-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyVYJLAAVECACMKH-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylnipecotinic acid methyl ester
CID 15535
Ethyl 1-methylpiperidine-3-carboxylate
CID 97981
1-Tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
CID 357727
methyl (3S)-1-methylpiperidine-3-carboxylate
CID 641103
Methyl N-methylnipecotate methobromide
CID 9881457
Ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate
CID 4657580
ethyl (3S)-1-methylpiperidine-3-carboxylate
CID 736035
Ethyl 1-(ethoxyacetyl)-3-piperidinecarboxylate
CID 2947372
Ethyl 1-pentanoyl-3-piperidinecarboxylate
CID 2957207
Ethyl (S)-N-Boc-piperidine-3-carboxylate
CID 1514445
Piperidinium, 1-ethyl-3-(methoxycarbonyl)-1-methyl-, bromide
CID 3048291
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate (CID 4580399) is ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC(C)(C)C)C1.
What is the InChIKey of ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate?
The InChIKey is VYJLAAVECACMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-18-13(17)11-7-6-8-15(10-11)12(16)9-14(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate?
ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3-dimethylbutanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 4580399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).