4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate

C17H27N3O6 — CID 126573329

IUPAC4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H27N3O6/c1-5-10-24-14(21)18-6-8-19(9-7-18)15(22)25-13-11-20(12-13)16(23)26-17(2,3)4/h5,13H,1,6-12H2,2-4H3
InChIKeyVZLSRYDVLDSNMY-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.68
Rot. Bonds3

About 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate

4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate (PubChem CID 126573329) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
PubChem CID126573329
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H27N3O6/c1-5-10-24-14(21)18-6-8-19(9-7-18)15(22)25-13-11-20(12-13)16(23)26-17(2,3)4/h5,13H,1,6-12H2,2-4H3
InChIKeyVZLSRYDVLDSNMY-UHFFFAOYSA-N
XLogP1.68
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
CID 163505560
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
tert-butyl 3-(1-aminopent-4-enyl)pyrrolidine-1-carboxylate
CID 107092458
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
4-O-tert-butyl 1-O-prop-2-enyl 2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate;ethane
CID 142189505
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
CID 174244942

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate (CID 126573329) is 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate is C=CCOC(=O)N1CCN(C(=O)OC2CN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate?
The InChIKey is VZLSRYDVLDSNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-5-10-24-14(21)18-6-8-19(9-7-18)15(22)25-13-11-20(12-13)16(23)26-17(2,3)4/h5,13H,1,6-12H2,2-4H3.
What are the key properties of 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate?
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate is sourced from PubChem (CID 126573329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).