butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate

C14H25NO3 — CID 54008050

IUPACbutyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCCN1C(=O)C(C)C
InChIInChI=1S/C14H25NO3/c1-4-5-10-18-14(17)12-8-6-7-9-15(12)13(16)11(2)3/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyKQHIGECJIRMRIA-LBPRGKRZSA-N
MW255.36 g/mol
LogP2.37
Rot. Bonds5

About butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate

butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate (PubChem CID 54008050) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
PubChem CID54008050
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namebutyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCCCN1C(=O)C(C)C
InChIInChI=1S/C14H25NO3/c1-4-5-10-18-14(17)12-8-6-7-9-15(12)13(16)11(2)3/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyKQHIGECJIRMRIA-LBPRGKRZSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
ethyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 78917554
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
ethyl 1-(2-methoxypropanoyl)piperidine-2-carboxylate
CID 112688316
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 91695515
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 60717227

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate?
The IUPAC name of butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate (CID 54008050) is butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate.
What is the SMILES notation for butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate?
The canonical SMILES for butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate is CCCCOC(=O)[C@@H]1CCCCN1C(=O)C(C)C.
What is the InChIKey of butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate?
The InChIKey is KQHIGECJIRMRIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-5-10-18-14(17)12-8-6-7-9-15(12)13(16)11(2)3/h11-12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate?
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 54008050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).