4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate

C22H34N2O3 — CID 10714474

IUPAC4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
SMILESCC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
InChIInChI=1S/C22H34N2O3/c1-22(2,3)17-23-21(26)24-15-9-7-14-19(24)20(25)27-16-10-8-13-18-11-5-4-6-12-18/h4-6,11-12,19H,7-10,13-17H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyURCLAPJDGVZELV-IBGZPJMESA-N
MW374.53 g/mol
LogP4.16
Rot. Bonds7

About 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate

4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate (PubChem CID 10714474) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
PubChem CID10714474
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
SMILESCC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
InChIInChI=1S/C22H34N2O3/c1-22(2,3)17-23-21(26)24-15-9-7-14-19(24)20(25)27-16-10-8-13-18-11-5-4-6-12-18/h4-6,11-12,19H,7-10,13-17H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyURCLAPJDGVZELV-IBGZPJMESA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
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 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
The IUPAC name of 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate (CID 10714474) is 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate.
What is the SMILES notation for 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
The canonical SMILES for 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate is CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
The InChIKey is URCLAPJDGVZELV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N2O3/c1-22(2,3)17-23-21(26)24-15-9-7-14-19(24)20(25)27-16-10-8-13-18-11-5-4-6-12-18/h4-6,11-12,19H,7-10,13-17H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate?
4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate is sourced from PubChem (CID 10714474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).