1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate

C17H21NO5 — CID 133056046

IUPAC1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate
SMILESCC(C)OC(=O)C1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C17H21NO5/c1-12(2)23-16(20)14-8-9-18(10-15(14)19)17(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyPXVRUVXFDNJUBN-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.17
Rot. Bonds4

About 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate (PubChem CID 133056046) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate
PubChem CID133056046
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate
SMILESCC(C)OC(=O)C1CCN(C(=O)OCc2ccccc2)CC1=O
InChIInChI=1S/C17H21NO5/c1-12(2)23-16(20)14-8-9-18(10-15(14)19)17(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyPXVRUVXFDNJUBN-UHFFFAOYSA-N
XLogP2.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.17
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;hydrochloride
CID 133056045
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate (CID 133056046) is 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate is CC(C)OC(=O)C1CCN(C(=O)OCc2ccccc2)CC1=O.
What is the InChIKey of 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate?
The InChIKey is PXVRUVXFDNJUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12(2)23-16(20)14-8-9-18(10-15(14)19)17(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3.
What are the key properties of 1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.17, 4 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-propan-2-yl 3-oxopiperidine-1,4-dicarboxylate is sourced from PubChem (CID 133056046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).