tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate

C14H25NO3 — CID 165464367

IUPACtert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
SMILESCCCC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-8-12(16)11-9-6-7-10-15(11)13(17)18-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyOVRPHFWTIQYIOQ-NSHDSACASA-N
MW255.36 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate

tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate (PubChem CID 165464367) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
PubChem CID165464367
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
SMILESCCCC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-8-12(16)11-9-6-7-10-15(11)13(17)18-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyOVRPHFWTIQYIOQ-NSHDSACASA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl 2-but-1-en-2-ylpiperidine-1-carboxylate
CID 102537800
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
tert-butyl 2-(4,4,4-trifluoro-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 50742311
tert-butyl 3-butanoylthiomorpholine-4-carboxylate
CID 165468009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate (CID 165464367) is tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate is CCCC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate?
The InChIKey is OVRPHFWTIQYIOQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-8-12(16)11-9-6-7-10-15(11)13(17)18-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate?
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate is sourced from PubChem (CID 165464367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).