benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide

C25H33ClN2O3 — CID 143107922

IUPACbenzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide
SMILESCC(C)(C)c1cccc(C2CCCN(C(=O)OCc3ccccc3)C2)c1.NC(=O)CCl
InChIInChI=1S/C23H29NO2.C2H4ClNO/c1-23(2,3)21-13-7-11-19(15-21)20-12-8-14-24(16-20)22(25)26-17-18-9-5-4-6-10-18;3-1-2(4)5/h4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3;1H2,(H2,4,5)
InChIKeyPWVOABJHBPWQLQ-UHFFFAOYSA-N
MW445.00 g/mol
LogP5.21
Rot. Bonds4

About benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide

benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide (PubChem CID 143107922) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide.

Molecular Properties

Compound Namebenzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide
PubChem CID143107922
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Namebenzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide
SMILESCC(C)(C)c1cccc(C2CCCN(C(=O)OCc3ccccc3)C2)c1.NC(=O)CCl
InChIInChI=1S/C23H29NO2.C2H4ClNO/c1-23(2,3)21-13-7-11-19(15-21)20-12-8-14-24(16-20)22(25)26-17-18-9-5-4-6-10-18;3-1-2(4)5/h4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3;1H2,(H2,4,5)
InChIKeyPWVOABJHBPWQLQ-UHFFFAOYSA-N
XLogP5.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide 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

2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148
benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate
CID 68884800
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
2-methyl-4-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 68884147
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide?
The IUPAC name of benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide (CID 143107922) is benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide.
What is the SMILES notation for benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide?
The canonical SMILES for benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide is CC(C)(C)c1cccc(C2CCCN(C(=O)OCc3ccccc3)C2)c1.NC(=O)CCl.
What is the InChIKey of benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide?
The InChIKey is PWVOABJHBPWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.C2H4ClNO/c1-23(2,3)21-13-7-11-19(15-21)20-12-8-14-24(16-20)22(25)26-17-18-9-5-4-6-10-18;3-1-2(4)5/h4-7,9-11,13,15,20H,8,12,14,16-17H2,1-3H3;1H2,(H2,4,5).
What are the key properties of benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide?
benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide has a molecular weight of 445.00 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide is sourced from PubChem (CID 143107922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).