tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate

C19H25ClN2O4 — CID 110605703

IUPACtert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H25ClN2O4/c1-19(2,3)26-18(25)22-11-9-21(10-12-22)17(24)8-7-16(23)14-5-4-6-15(20)13-14/h4-6,13H,7-12H2,1-3H3
InChIKeySUZONHQPJUPFCZ-UHFFFAOYSA-N
MW380.87 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate (PubChem CID 110605703) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
PubChem CID110605703
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Nametert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H25ClN2O4/c1-19(2,3)26-18(25)22-11-9-21(10-12-22)17(24)8-7-16(23)14-5-4-6-15(20)13-14/h4-6,13H,7-12H2,1-3H3
InChIKeySUZONHQPJUPFCZ-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-(3-chlorophenyl)-4-oxobutanamide
CID 110427133
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 38152008
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate (CID 110605703) is tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
The InChIKey is SUZONHQPJUPFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-19(2,3)26-18(25)22-11-9-21(10-12-22)17(24)8-7-16(23)14-5-4-6-15(20)13-14/h4-6,13H,7-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate has a molecular weight of 380.87 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110605703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).