3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate

C22H31NO5 — CID 69363257

IUPAC3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCCCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C22H31NO5/c1-5-6-14-27-19(25)22(15-17-10-8-7-9-11-17)16-23(13-12-18(22)24)20(26)28-21(2,3)4/h7-11H,5-6,12-16H2,1-4H3
InChIKeyHUVBAGIMZMEGOY-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.77
Rot. Bonds6

About 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate

3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 69363257) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
PubChem CID69363257
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCCCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C22H31NO5/c1-5-6-14-27-19(25)22(15-17-10-8-7-9-11-17)16-23(13-12-18(22)24)20(26)28-21(2,3)4/h7-11H,5-6,12-16H2,1-4H3
InChIKeyHUVBAGIMZMEGOY-UHFFFAOYSA-N
XLogP3.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate
CID 177321318
1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate
CID 177321226
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
CID 92982971
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
cis-tert-butyl (1S,5R)-1-benzyl-5-tert-butyl-2-oxocycloheptane-1-carboxylate
CID 101472118
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate (CID 69363257) is 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate is CCCCOC(=O)C1(Cc2ccccc2)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is HUVBAGIMZMEGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-6-14-27-19(25)22(15-17-10-8-7-9-11-17)16-23(13-12-18(22)24)20(26)28-21(2,3)4/h7-11H,5-6,12-16H2,1-4H3.
What are the key properties of 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate?
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 389.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 69363257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).