1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate

C20H27NO5 — CID 171065423

IUPAC1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
SMILESO=C(OCC1CCOCC1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H27NO5/c22-19(25-14-17-8-12-24-13-9-17)18-6-10-21(11-7-18)20(23)26-15-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2
InChIKeyPQFWWKCALYTNAM-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.01
Rot. Bonds5

About 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate

1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate (PubChem CID 171065423) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
PubChem CID171065423
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
SMILESO=C(OCC1CCOCC1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H27NO5/c22-19(25-14-17-8-12-24-13-9-17)18-6-10-21(11-7-18)20(23)26-15-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2
InChIKeyPQFWWKCALYTNAM-UHFFFAOYSA-N
XLogP3.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate (CID 171065423) is 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate is O=C(OCC1CCOCC1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate?
The InChIKey is PQFWWKCALYTNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c22-19(25-14-17-8-12-24-13-9-17)18-6-10-21(11-7-18)20(23)26-15-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2.
What are the key properties of 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 171065423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).