tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate

C23H35NO3 — CID 155566683

IUPACtert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
SMILESCCCCC1C(C(=O)CC)C(c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO3/c1-6-8-14-19-21(20(25)7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)27-23(3,4)5/h9-13,18-19,21H,6-8,14-16H2,1-5H3
InChIKeyNFEFTKKLHVHLBP-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate

tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate (PubChem CID 155566683) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
PubChem CID155566683
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Nametert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
SMILESCCCCC1C(C(=O)CC)C(c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO3/c1-6-8-14-19-21(20(25)7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)27-23(3,4)5/h9-13,18-19,21H,6-8,14-16H2,1-5H3
InChIKeyNFEFTKKLHVHLBP-UHFFFAOYSA-N
XLogP5.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate (CID 155566683) is tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate is CCCCC1C(C(=O)CC)C(c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate?
The InChIKey is NFEFTKKLHVHLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-6-8-14-19-21(20(25)7-2)18(17-12-10-9-11-13-17)15-16-24(19)22(26)27-23(3,4)5/h9-13,18-19,21H,6-8,14-16H2,1-5H3.
What are the key properties of tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate?
tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate is sourced from PubChem (CID 155566683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).