[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate

C15H17NO5 — CID 8012432

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C15H17NO5/c1-10(14(17)16-6-2-3-7-16)21-15(18)11-4-5-12-13(8-11)20-9-19-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1
InChIKeyDAFFEEHNPGPWIM-JTQLQIEISA-N
MW291.30 g/mol
LogP1.58
Rot. Bonds3

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 8012432) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID8012432
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C15H17NO5/c1-10(14(17)16-6-2-3-7-16)21-15(18)11-4-5-12-13(8-11)20-9-19-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1
InChIKeyDAFFEEHNPGPWIM-JTQLQIEISA-N
XLogP1.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-hydroxybenzoate
CID 7790061
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 8977625
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067166
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
CID 6937251
[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 55443839

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 8012432) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DAFFEEHNPGPWIM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17NO5/c1-10(14(17)16-6-2-3-7-16)21-15(18)11-4-5-12-13(8-11)20-9-19-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8012432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).