tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate

C28H35N3O5 — CID 90012519

IUPACtert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)OCc3ccccc3)C(=O)C3CNC3)cc2)CC1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-26(33)30-15-13-22(14-16-30)21-9-11-24(12-10-21)31(25(32)23-17-29-18-23)27(34)35-19-20-7-5-4-6-8-20/h4-12,22-23,29H,13-19H2,1-3H3
InChIKeyHBXAZSLCYIYHRE-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 90012519) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate
PubChem CID90012519
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nametert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)OCc3ccccc3)C(=O)C3CNC3)cc2)CC1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-26(33)30-15-13-22(14-16-30)21-9-11-24(12-10-21)31(25(32)23-17-29-18-23)27(34)35-19-20-7-5-4-6-8-20/h4-12,22-23,29H,13-19H2,1-3H3
InChIKeyHBXAZSLCYIYHRE-UHFFFAOYSA-N
XLogP4.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-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-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
CID 22179851
tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012282
tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012763
tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90013008
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
CID 157460194
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate (CID 90012519) is tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N(C(=O)OCc3ccccc3)C(=O)C3CNC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is HBXAZSLCYIYHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-28(2,3)36-26(33)30-15-13-22(14-16-30)21-9-11-24(12-10-21)31(25(32)23-17-29-18-23)27(34)35-19-20-7-5-4-6-8-20/h4-12,22-23,29H,13-19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90012519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).