tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate

C21H32N2O4 — CID 84554251

IUPACtert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCCCOc1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C21H32N2O4/c1-5-6-14-26-18-11-9-17(10-12-18)22-19(24)16-8-7-13-23(15-16)20(25)27-21(2,3)4/h9-12,16H,5-8,13-15H2,1-4H3,(H,22,24)
InChIKeyPZAVUMRNWUBDMA-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 84554251) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID84554251
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCCCOc1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C21H32N2O4/c1-5-6-14-26-18-11-9-17(10-12-18)22-19(24)16-8-7-13-23(15-16)20(25)27-21(2,3)4/h9-12,16H,5-8,13-15H2,1-4H3,(H,22,24)
InChIKeyPZAVUMRNWUBDMA-UHFFFAOYSA-N
XLogP4.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
(3R)-1-(2,2-dimethylpropanoyl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 94857499
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224267
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate (CID 84554251) is tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate is CCCCOc1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is PZAVUMRNWUBDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-6-14-26-18-11-9-17(10-12-18)22-19(24)16-8-7-13-23(15-16)20(25)27-21(2,3)4/h9-12,16H,5-8,13-15H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 84554251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).