3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate

C23H35NO3 — CID 142189672

IUPAC3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(C)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C23H35NO3/c1-5-23(3,4)18(2)21(25)24-16-10-9-15-20(24)22(26)27-17-11-14-19-12-7-6-8-13-19/h6-8,12-13,18,20H,5,9-11,14-17H2,1-4H3
InChIKeyBTXAVZSRSFOIQL-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.62
Rot. Bonds8

About 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate

3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate (PubChem CID 142189672) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
PubChem CID142189672
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(C)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C23H35NO3/c1-5-23(3,4)18(2)21(25)24-16-10-9-15-20(24)22(26)27-17-11-14-19-12-7-6-8-13-19/h6-8,12-13,18,20H,5,9-11,14-17H2,1-4H3
InChIKeyBTXAVZSRSFOIQL-UHFFFAOYSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate?
The IUPAC name of 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate (CID 142189672) is 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(C)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate?
The InChIKey is BTXAVZSRSFOIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-5-23(3,4)18(2)21(25)24-16-10-9-15-20(24)22(26)27-17-11-14-19-12-7-6-8-13-19/h6-8,12-13,18,20H,5,9-11,14-17H2,1-4H3.
What are the key properties of 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate?
3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 142189672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).