tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate

C23H43NO4 — CID 162403767

IUPACtert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate
SMILESCCCCCCCCCC(O)CC(=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-15-20(25)18-21(26)17-19-14-12-13-16-24(19)22(27)28-23(2,3)4/h19-20,25H,5-18H2,1-4H3/t19-,20?/m0/s1
InChIKeyKDTFILDFUXUALR-XJDOXCRVSA-N
MW397.60 g/mol
LogP5.63
Rot. Bonds12

About tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate (PubChem CID 162403767) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate
PubChem CID162403767
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Nametert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate
SMILESCCCCCCCCCC(O)CC(=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-15-20(25)18-21(26)17-19-14-12-13-16-24(19)22(27)28-23(2,3)4/h19-20,25H,5-18H2,1-4H3/t19-,20?/m0/s1
InChIKeyKDTFILDFUXUALR-XJDOXCRVSA-N
XLogP5.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
CID 24866088
tert-butyl (2R,5R)-5-hydroxy-2-(2-oxopropyl)piperidine-1-carboxylate
CID 138468022
Tert-butyl 2-acetyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;propane
CID 143876026
2-[6-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 174551552
1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate
CID 10570462
1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate
CID 10832181
(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-pentadecylpiperidine-3-carboxylic acid
CID 11134228
(3S,4R,6R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propylpiperidine-3-carboxylic acid
CID 15886350
tert-butyl (2S,6R)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate
CID 44605379
tert-butyl (2S,6S)-2-[(2R)-2-hydroxypentyl]-6-(4-oxopentyl)piperidine-1-carboxylate
CID 44605571
Tert-butyl 3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
CID 74338377
tert-butyl (6R)-2-(4-hydroxybutyl)-6-methyl-4-oxopiperidine-1-carboxylate
CID 101894765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate (CID 162403767) is tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate is CCCCCCCCCC(O)CC(=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate?
The InChIKey is KDTFILDFUXUALR-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-15-20(25)18-21(26)17-19-14-12-13-16-24(19)22(27)28-23(2,3)4/h19-20,25H,5-18H2,1-4H3/t19-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate has a molecular weight of 397.60 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate is sourced from PubChem (CID 162403767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).