1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate

C15H20N2O4 — CID 143275998

IUPAC1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate
SMILESC=C.COC(=O)[C@@H]1CCCN1.O=c1[nH]oc2ccccc12
InChIInChI=1S/C7H5NO2.C6H11NO2.C2H4/c9-7-5-3-1-2-4-6(5)10-8-7;1-9-6(8)5-3-2-4-7-5;1-2/h1-4H,(H,8,9);5,7H,2-4H2,1H3;1-2H2/t;5-;/m.0./s1
InChIKeyFGVOIOMOKOABFX-NXAOXGSFSA-N
MW292.34 g/mol
LogP1.83
Rot. Bonds1

About 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate

1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 143275998) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID143275998
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate
SMILESC=C.COC(=O)[C@@H]1CCCN1.O=c1[nH]oc2ccccc12
InChIInChI=1S/C7H5NO2.C6H11NO2.C2H4/c9-7-5-3-1-2-4-6(5)10-8-7;1-9-6(8)5-3-2-4-7-5;1-2/h1-4H,(H,8,9);5,7H,2-4H2,1H3;1-2H2/t;5-;/m.0./s1
InChIKeyFGVOIOMOKOABFX-NXAOXGSFSA-N
XLogP1.83
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
1,2-benzoxazol-3-one;bis(methyl (2S,4R)-4-(1,2-benzoxazol-3-yloxy)pyrrolidine-2-carboxylate);methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 160813661
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
(2S)-N-(2-methoxydibenzofuran-3-yl)pyrrolidine-2-carboxamide
CID 25166096
N-(2-methoxydibenzofuran-3-yl)pyrrolidine-2-carboxamide
CID 68603513
(2-methylphenyl)methyl pyrrolidine-2-carboxylate
CID 82114190
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone;methyl pyrrolidine-2-carboxylate
CID 143587055
tetrakis(iridium);N-(1-methoxydibenzofuran-3-yl)pyrrolidine-2-carboxamide
CID 71570241
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
[(2-chlorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide
CID 70357997
[(2-fluorophenyl)-(3-methoxy-5-oxo-2H-furan-2-yl)methyl] (2S)-pyrrolidine-2-carboxylate;hydrobromide
CID 70358024
(2-methylnaphthalen-1-yl)-pyrrolidin-2-ylmethanone
CID 81429349

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate (CID 143275998) is 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate is C=C.COC(=O)[C@@H]1CCCN1.O=c1[nH]oc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is FGVOIOMOKOABFX-NXAOXGSFSA-N. The full InChI is InChI=1S/C7H5NO2.C6H11NO2.C2H4/c9-7-5-3-1-2-4-6(5)10-8-7;1-9-6(8)5-3-2-4-7-5;1-2/h1-4H,(H,8,9);5,7H,2-4H2,1H3;1-2H2/t;5-;/m.0./s1.
What are the key properties of 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate?
1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-one;ethene;methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 143275998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).