tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate

C21H31N3O5 — CID 55741049

IUPACtert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-5-6-15-28-18(25)16-7-9-17(10-8-16)22-19(26)23-11-13-24(14-12-23)20(27)29-21(2,3)4/h7-10H,5-6,11-15H2,1-4H3,(H,22,26)
InChIKeyLYRUVLCRMVUNGF-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 55741049) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
PubChem CID55741049
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5/c1-5-6-15-28-18(25)16-7-9-17(10-8-16)22-19(26)23-11-13-24(14-12-23)20(27)29-21(2,3)4/h7-10H,5-6,11-15H2,1-4H3,(H,22,26)
InChIKeyLYRUVLCRMVUNGF-UHFFFAOYSA-N
XLogP3.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.73
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

tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
tert-butyl 4-[(4-butylphenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 59143338
propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 55741236
tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
CID 174426041
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate (CID 55741049) is tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate is CCCCOC(=O)c1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is LYRUVLCRMVUNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-5-6-15-28-18(25)16-7-9-17(10-8-16)22-19(26)23-11-13-24(14-12-23)20(27)29-21(2,3)4/h7-10H,5-6,11-15H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 55741049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).