tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate

C30H56N2O5 — CID 156781635

IUPACtert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)OC)[C@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H56N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)32(24-28(34)36-6)26-21-25(2)22-31(23-26)29(35)37-30(3,4)5/h25-26H,7-24H2,1-6H3/t25-,26-/m0/s1
InChIKeyXFYWVUWFJAHDRT-UIOOFZCWSA-N
MW524.79 g/mol
LogP7.11
Rot. Bonds17

About tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate (PubChem CID 156781635) has the molecular formula C30H56N2O5 and a molecular weight of 524.79 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate
PubChem CID156781635
Molecular FormulaC30H56N2O5
Molecular Weight524.79 g/mol
Exact Mass524.42
IUPAC Nametert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)OC)[C@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H56N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)32(24-28(34)36-6)26-21-25(2)22-31(23-26)29(35)37-30(3,4)5/h25-26H,7-24H2,1-6H3/t25-,26-/m0/s1
InChIKeyXFYWVUWFJAHDRT-UIOOFZCWSA-N
XLogP7.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate (CID 156781635) is tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate is CCCCCCCCCCCCCCCC(=O)N(CC(=O)OC)[C@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate?
The InChIKey is XFYWVUWFJAHDRT-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H56N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)32(24-28(34)36-6)26-21-25(2)22-31(23-26)29(35)37-30(3,4)5/h25-26H,7-24H2,1-6H3/t25-,26-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate has a molecular weight of 524.79 g/mol, XLogP of 7.11, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[hexadecanoyl-(2-methoxy-2-oxoethyl)amino]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156781635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).