1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate

C24H29NO5 — CID 70323058

IUPAC1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H29NO5/c1-23(2,3)30-22(27)25-14-13-24(28,20(16-25)21(26)29-4)19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-12,15,20,28H,13-14,16H2,1-4H3
InChIKeyNOJZCSDXSWNPCX-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.97
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate (PubChem CID 70323058) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate
PubChem CID70323058
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H29NO5/c1-23(2,3)30-22(27)25-14-13-24(28,20(16-25)21(26)29-4)19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-12,15,20,28H,13-14,16H2,1-4H3
InChIKeyNOJZCSDXSWNPCX-UHFFFAOYSA-N
XLogP3.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
ethyl 3,4-dihydroxy-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 77310302
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 145196353

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate (CID 70323058) is 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1(O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
The InChIKey is NOJZCSDXSWNPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-23(2,3)30-22(27)25-14-13-24(28,20(16-25)21(26)29-4)19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-12,15,20,28H,13-14,16H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 70323058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).