5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C16H15NO6S — CID 70451033

IUPAC5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESC=CCS(=O)(=O)c1cc2n(c1C(=O)c1ccco1)CCC2C(=O)O
InChIInChI=1S/C16H15NO6S/c1-2-8-24(21,22)13-9-11-10(16(19)20)5-6-17(11)14(13)15(18)12-4-3-7-23-12/h2-4,7,9-10H,1,5-6,8H2,(H,19,20)
InChIKeyXLJGZGJHNQZJGM-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.84
Rot. Bonds6

About 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 70451033) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID70451033
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESC=CCS(=O)(=O)c1cc2n(c1C(=O)c1ccco1)CCC2C(=O)O
InChIInChI=1S/C16H15NO6S/c1-2-8-24(21,22)13-9-11-10(16(19)20)5-6-17(11)14(13)15(18)12-4-3-7-23-12/h2-4,7,9-10H,1,5-6,8H2,(H,19,20)
InChIKeyXLJGZGJHNQZJGM-UHFFFAOYSA-N
XLogP1.84
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-carbonyl)-1-methyl-6-prop-2-enylsulfinyl-2,3-dihydropyrrolizine-1-carboxylic acid
CID 70450614
(7R)-7-acetyloxy-3-(furan-2-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
CID 175009720
N-[1-(furan-2-carbonyl)piperidin-4-yl]-1-phenylmethanesulfonamide
CID 110820123
furan-2-carboxylic acid;gold
CID 174701575
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;silver
CID 87285311
1-(furan-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568035
(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226
1-benzyl-3-prop-2-enylsulfonylbenzene
CID 174601529
N-cyclopropyl-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 113147911
1,4-dioxocine-5-carboxylic acid
CID 144848843
1-[(furan-2-carbonylamino)methyl]piperidine-4-carboxylic acid
CID 82163363

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 70451033) is 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is C=CCS(=O)(=O)c1cc2n(c1C(=O)c1ccco1)CCC2C(=O)O.
What is the InChIKey of 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is XLJGZGJHNQZJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-2-8-24(21,22)13-9-11-10(16(19)20)5-6-17(11)14(13)15(18)12-4-3-7-23-12/h2-4,7,9-10H,1,5-6,8H2,(H,19,20).
What are the key properties of 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-carbonyl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 70451033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).