tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate

C32H36N2O5 — CID 58508518

IUPACtert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C
InChIInChI=1S/C32H36N2O5/c1-21-11-12-24(23-15-17-34(18-16-23)31(37)39-32(2,3)4)19-27(21)29(35)33-28-20-25(22-9-7-6-8-10-22)13-14-26(28)30(36)38-5/h6-14,19-20,23H,15-18H2,1-5H3,(H,33,35)
InChIKeyFIOCPEMPUBMRJR-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.82
Rot. Bonds5

About tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate (PubChem CID 58508518) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate
PubChem CID58508518
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Nametert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C
InChIInChI=1S/C32H36N2O5/c1-21-11-12-24(23-15-17-34(18-16-23)31(37)39-32(2,3)4)19-27(21)29(35)33-28-20-25(22-9-7-6-8-10-22)13-14-26(28)30(36)38-5/h6-14,19-20,23H,15-18H2,1-5H3,(H,33,35)
InChIKeyFIOCPEMPUBMRJR-UHFFFAOYSA-N
XLogP6.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate (CID 58508518) is tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate is COC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C.
What is the InChIKey of tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate?
The InChIKey is FIOCPEMPUBMRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-21-11-12-24(23-15-17-34(18-16-23)31(37)39-32(2,3)4)19-27(21)29(35)33-28-20-25(22-9-7-6-8-10-22)13-14-26(28)30(36)38-5/h6-14,19-20,23H,15-18H2,1-5H3,(H,33,35).
What are the key properties of tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58508518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).