methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate

C33H36N2O6 — CID 91438600

IUPACmethyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(CCN1C[C@H](C(=O)c2ccccc2)C(c2cccc(C)c2C)[C@@H](C(=O)c2ccccc2)C1)C(=O)OC
InChIInChI=1S/C33H36N2O6/c1-22-12-11-17-26(23(22)2)29-27(30(36)24-13-7-5-8-14-24)20-34(18-19-35(32(38)40-3)33(39)41-4)21-28(29)31(37)25-15-9-6-10-16-25/h5-17,27-29H,18-21H2,1-4H3/t27-,28-/m0/s1
InChIKeyFTUGQECNVYTCBL-NSOVKSMOSA-N
MW556.66 g/mol
LogP5.54
Rot. Bonds8

About methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate

methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate (PubChem CID 91438600) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
PubChem CID91438600
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Namemethyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(CCN1C[C@H](C(=O)c2ccccc2)C(c2cccc(C)c2C)[C@@H](C(=O)c2ccccc2)C1)C(=O)OC
InChIInChI=1S/C33H36N2O6/c1-22-12-11-17-26(23(22)2)29-27(30(36)24-13-7-5-8-14-24)20-34(18-19-35(32(38)40-3)33(39)41-4)21-28(29)31(37)25-15-9-6-10-16-25/h5-17,27-29H,18-21H2,1-4H3/t27-,28-/m0/s1
InChIKeyFTUGQECNVYTCBL-NSOVKSMOSA-N
XLogP5.54
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate?
The IUPAC name of methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate (CID 91438600) is methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate.
What is the SMILES notation for methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate?
The canonical SMILES for methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate is COC(=O)N(CCN1C[C@H](C(=O)c2ccccc2)C(c2cccc(C)c2C)[C@@H](C(=O)c2ccccc2)C1)C(=O)OC.
What is the InChIKey of methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate?
The InChIKey is FTUGQECNVYTCBL-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-22-12-11-17-26(23(22)2)29-27(30(36)24-13-7-5-8-14-24)20-34(18-19-35(32(38)40-3)33(39)41-4)21-28(29)31(37)25-15-9-6-10-16-25/h5-17,27-29H,18-21H2,1-4H3/t27-,28-/m0/s1.
What are the key properties of methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate?
methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate has a molecular weight of 556.66 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 91438600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).