1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate

C15H17NO5 — CID 133055769

IUPAC1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C15H17NO5/c1-20-14(18)12-7-8-16(9-13(12)17)15(19)21-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyDOWDPNXYTNSQRO-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.39
Rot. Bonds3

About 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate (PubChem CID 133055769) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
PubChem CID133055769
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C15H17NO5/c1-20-14(18)12-7-8-16(9-13(12)17)15(19)21-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyDOWDPNXYTNSQRO-UHFFFAOYSA-N
XLogP1.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate
CID 133056046
1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate;hydrochloride
CID 133056045
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate (CID 133055769) is 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate?
The InChIKey is DOWDPNXYTNSQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-20-14(18)12-7-8-16(9-13(12)17)15(19)21-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.39, 3 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-methyl 3-oxopiperidine-1,4-dicarboxylate is sourced from PubChem (CID 133055769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).