5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid

C22H24N2O4 — CID 146451279

IUPAC5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1(C)CC(N=C(c2ccccc2)c2ccccc2)CN(C(=O)O)C1
InChIInChI=1S/C22H24N2O4/c1-22(20(25)28-2)13-18(14-24(15-22)21(26)27)23-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,26,27)
InChIKeyGDCMNPDULWNXLM-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.46
Rot. Bonds4

About 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid

5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid (PubChem CID 146451279) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid
PubChem CID146451279
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1(C)CC(N=C(c2ccccc2)c2ccccc2)CN(C(=O)O)C1
InChIInChI=1S/C22H24N2O4/c1-22(20(25)28-2)13-18(14-24(15-22)21(26)27)23-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,26,27)
InChIKeyGDCMNPDULWNXLM-UHFFFAOYSA-N
XLogP3.46
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(benzhydrylideneamino)-3-tert-butyl-5-hydroxypiperidine-1-carboxylic acid
CID 87606905
1-O-tert-butyl 3-O-methyl 3-methyl-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 167358683
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
prop-2-enyl 3-(benzhydrylideneamino)pyrrolidine-1-carboxylate
CID 20800570
butyl (3R)-3-(benzhydrylideneamino)-1-(1-hydroxyethyl)cyclopentane-1-carboxylate
CID 89246424
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl 2-[[(1S,2S)-2-(benzhydrylideneamino)cyclopropanecarbonyl]amino]acetate
CID 102440162
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
3-hydroxy-3-(2-methoxyphenyl)azetidine-1-carboxylic acid
CID 90134971
6-methoxy-3a-methyl-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylic acid
CID 68731260

Frequently Asked Questions

What is the IUPAC name of 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid (CID 146451279) is 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid is COC(=O)C1(C)CC(N=C(c2ccccc2)c2ccccc2)CN(C(=O)O)C1.
What is the InChIKey of 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid?
The InChIKey is GDCMNPDULWNXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(20(25)28-2)13-18(14-24(15-22)21(26)27)23-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,26,27).
What are the key properties of 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid?
5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 146451279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).