tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate

C25H47NO4 — CID 24866088

IUPACtert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(28)21(2)26(22)24(29)30-25(3,4)5/h21-23,28H,6-19H2,1-5H3/t21-,22+,23-/m1/s1
InChIKeyPPMSVIPEMZHYRS-XPWALMASSA-N
MW425.65 g/mol
LogP6.41
Rot. Bonds13

About tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate

tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate (PubChem CID 24866088) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
PubChem CID24866088
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Nametert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(28)21(2)26(22)24(29)30-25(3,4)5/h21-23,28H,6-19H2,1-5H3/t21-,22+,23-/m1/s1
InChIKeyPPMSVIPEMZHYRS-XPWALMASSA-N
XLogP6.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.41
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

10-[2-Hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 44142960
2-Dodecanone, 12-(5-hydroxy-1,6-dimethyl-2-piperidinyl)-, (2S-(2alpha,5alpha,6alpha))-
CID 156624
tert-butyl (2S)-2-[(1R)-3-ethoxy-1-hydroxy-3-oxopropyl]piperidine-1-carboxylate
CID 15886404
tert-butyl (2S)-2-(4-hydroxy-2-oxotridecyl)piperidine-1-carboxylate
CID 162403767
2-Tetradecanone, 14-[5-hydroxy-1,6-dimethyl-2-piperidinyl]-
CID 581787
7-[2-(3-Hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 9975509
7-[2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 10044613
7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 11210470
7-[(R)-2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 11406036
Ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate
CID 20563091
Propan-2-yl 7-[4-(hydroxymethyl)-2-oxo-1,3-oxazinan-3-yl]heptanoate
CID 22135328
isopropyl 7-[(4R)-4-(hydroxymethyl)-2-oxo-1,3-oxazinan-3-yl]heptanoate
CID 57929708

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate (CID 24866088) is tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate is CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate?
The InChIKey is PPMSVIPEMZHYRS-XPWALMASSA-N. The full InChI is InChI=1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(28)21(2)26(22)24(29)30-25(3,4)5/h21-23,28H,6-19H2,1-5H3/t21-,22+,23-/m1/s1.
What are the key properties of tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate?
tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate has a molecular weight of 425.65 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate is sourced from PubChem (CID 24866088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).