benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C15H17NO3 — CID 71436087

IUPACbenzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESO=C1CCC2(C(=O)OCc3ccccc3)CCCN12
InChIInChI=1S/C15H17NO3/c17-13-7-9-15(8-4-10-16(13)15)14(18)19-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyGMIAEBFIBSTTHU-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.88
Rot. Bonds3

About benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 71436087) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID71436087
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namebenzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESO=C1CCC2(C(=O)OCc3ccccc3)CCCN12
InChIInChI=1S/C15H17NO3/c17-13-7-9-15(8-4-10-16(13)15)14(18)19-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyGMIAEBFIBSTTHU-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 10668008
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate
CID 142602862
benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
CID 10824432
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
1-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 167739156
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 146314138

Frequently Asked Questions

What is the IUPAC name of benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 71436087) is benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is O=C1CCC2(C(=O)OCc3ccccc3)CCCN12.
What is the InChIKey of benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is GMIAEBFIBSTTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-13-7-9-15(8-4-10-16(13)15)14(18)19-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2.
What are the key properties of benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 71436087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).