5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid

C17H17NO5S — CID 70450614

IUPAC5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid
SMILESC=CCS(=O)c1cc2n(c1C(=O)c1ccco1)CCC2(C)C(=O)O
InChIInChI=1S/C17H17NO5S/c1-3-9-24(22)12-10-13-17(2,16(20)21)6-7-18(13)14(12)15(19)11-5-4-8-23-11/h3-5,8,10H,1,6-7,9H2,2H3,(H,20,21)
InChIKeyUORDCBMYINGCBI-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.35
Rot. Bonds6

About 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid

5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid (PubChem CID 70450614) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid
PubChem CID70450614
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid
SMILESC=CCS(=O)c1cc2n(c1C(=O)c1ccco1)CCC2(C)C(=O)O
InChIInChI=1S/C17H17NO5S/c1-3-9-24(22)12-10-13-17(2,16(20)21)6-7-18(13)14(12)15(19)11-5-4-8-23-11/h3-5,8,10H,1,6-7,9H2,2H3,(H,20,21)
InChIKeyUORDCBMYINGCBI-UHFFFAOYSA-N
XLogP2.35
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 70451033
(3R)-1-(furan-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020168
furan-2-carboxylic acid;methanol
CID 70611195
furan-2-carboxylic acid;methanamine
CID 82372767
furan-2-yl-(3-methylpyrrolidin-3-yl)methanone
CID 116570107
furan-2-carboxylic acid;gold
CID 174701575
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;silver
CID 87285311
2-(furan-2-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214512
(2,2-dimethylcyclohexyl)-(furan-2-yl)methanone
CID 107176485
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 46744287
1,4-dioxocine-5-carboxylic acid
CID 144848843

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid (CID 70450614) is 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid is C=CCS(=O)c1cc2n(c1C(=O)c1ccco1)CCC2(C)C(=O)O.
What is the InChIKey of 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid?
The InChIKey is UORDCBMYINGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-3-9-24(22)12-10-13-17(2,16(20)21)6-7-18(13)14(12)15(19)11-5-4-8-23-11/h3-5,8,10H,1,6-7,9H2,2H3,(H,20,21).
What are the key properties of 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid?
5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid is sourced from PubChem (CID 70450614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).