1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate

C20H27NO5 — CID 55443327

IUPAC1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate
SMILESCC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccccc1
InChIInChI=1S/C20H27NO5/c1-14(17(22)15-9-6-5-7-10-15)25-18(23)16-11-8-12-21(13-16)19(24)26-20(2,3)4/h5-7,9-10,14,16H,8,11-13H2,1-4H3
InChIKeyXRVPIIWEJAAWAK-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.45
Rot. Bonds4

About 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate (PubChem CID 55443327) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate
PubChem CID55443327
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate
SMILESCC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccccc1
InChIInChI=1S/C20H27NO5/c1-14(17(22)15-9-6-5-7-10-15)25-18(23)16-11-8-12-21(13-16)19(24)26-20(2,3)4/h5-7,9-10,14,16H,8,11-13H2,1-4H3
InChIKeyXRVPIIWEJAAWAK-UHFFFAOYSA-N
XLogP3.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) cyclopropanecarboxylate
CID 55319933
1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 55443163
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate (CID 55443327) is 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate is CC(OC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate?
The InChIKey is XRVPIIWEJAAWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14(17(22)15-9-6-5-7-10-15)25-18(23)16-11-8-12-21(13-16)19(24)26-20(2,3)4/h5-7,9-10,14,16H,8,11-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(1-oxo-1-phenylpropan-2-yl) piperidine-1,3-dicarboxylate is sourced from PubChem (CID 55443327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).