1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate

C19H27NO4 — CID 20664732

IUPAC1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27NO4/c1-18(2,3)24-17(22)20-12-10-19(11-13-20,16(21)23-4)14-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3
InChIKeyZFZKFNAIFIYOPD-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.42
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate (PubChem CID 20664732) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
PubChem CID20664732
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27NO4/c1-18(2,3)24-17(22)20-12-10-19(11-13-20,16(21)23-4)14-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3
InChIKeyZFZKFNAIFIYOPD-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-benzyl-4-[benzyl(trifluoromethyl)carbamoyl]piperidine-1-carboxylate
CID 91126915
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
1-O-tert-butyl 4-O-methyl 4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidine-1,4-dicarboxylate
CID 158999954

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate (CID 20664732) is 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate is COC(=O)C1(Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate?
The InChIKey is ZFZKFNAIFIYOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2,3)24-17(22)20-12-10-19(11-13-20,16(21)23-4)14-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 20664732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).