ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate

C20H28N2O5 — CID 3803670

IUPACethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C20H28N2O5/c1-3-5-13-27-18(23)15-8-10-17(11-9-15)21-20(25)22-12-6-7-16(14-22)19(24)26-4-2/h8-11,16H,3-7,12-14H2,1-2H3,(H,21,25)
InChIKeyASAOWYHIQSXUKD-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.45
Rot. Bonds7

About ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate

ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate (PubChem CID 3803670) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
PubChem CID3803670
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nameethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIInChI=1S/C20H28N2O5/c1-3-5-13-27-18(23)15-8-10-17(11-9-15)21-20(25)22-12-6-7-16(14-22)19(24)26-4-2/h8-11,16H,3-7,12-14H2,1-2H3,(H,21,25)
InChIKeyASAOWYHIQSXUKD-UHFFFAOYSA-N
XLogP3.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
CID 17309221
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate (CID 3803670) is ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate is CCCCOC(=O)c1ccc(NC(=O)N2CCCC(C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate?
The InChIKey is ASAOWYHIQSXUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-3-5-13-27-18(23)15-8-10-17(11-9-15)21-20(25)22-12-6-7-16(14-22)19(24)26-4-2/h8-11,16H,3-7,12-14H2,1-2H3,(H,21,25).
What are the key properties of ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate?
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 3803670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).