methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate

C26H30N2O5 — CID 138598153

IUPACmethyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)C2
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)27-13-12-22(21(16-27)17-8-6-5-7-9-17)28-15-19-11-10-18(24(30)32-4)14-20(19)23(28)29/h5-11,14,21-22H,12-13,15-16H2,1-4H3/t21-,22-/m1/s1
InChIKeyIIANCXDKWLNXOT-FGZHOGPDSA-N
MW450.54 g/mol
LogP4.22
Rot. Bonds3

About methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate

methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 138598153) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID138598153
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namemethyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)C2
InChIInChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)27-13-12-22(21(16-27)17-8-6-5-7-9-17)28-15-19-11-10-18(24(30)32-4)14-20(19)23(28)29/h5-11,14,21-22H,12-13,15-16H2,1-4H3/t21-,22-/m1/s1
InChIKeyIIANCXDKWLNXOT-FGZHOGPDSA-N
XLogP4.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-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 (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate
CID 145386490
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
CID 140767370
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
methyl 2-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598146
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate (CID 138598153) is methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)C2.
What is the InChIKey of methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is IIANCXDKWLNXOT-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,3)33-25(31)27-13-12-22(21(16-27)17-8-6-5-7-9-17)28-15-19-11-10-18(24(30)32-4)14-20(19)23(28)29/h5-11,14,21-22H,12-13,15-16H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate?
methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 138598153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).