(6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid

C26H21F4N3O6 — CID 134285023

IUPAC(6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid
SMILESCc1cc2n(c1C(=O)O)C[C@H](F)[C@@H]2Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)C[C@H](F)C2
InChIInChI=1S/C26H21F4N3O6/c1-10-4-18-13(17(30)9-33(18)21(10)25(36)37)7-14-20(23(34)26(38)39)19-5-11(27)8-32(19)22(14)24(35)31-12-2-3-15(28)16(29)6-12/h2-4,6,11,13,17H,5,7-9H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t11-,13+,17+/m1/s1
InChIKeyPRPLAAYOMLYUIK-ZUCKAHLUSA-N
MW547.46 g/mol
LogP3.67
Rot. Bonds7

About (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid

(6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid (PubChem CID 134285023) has the molecular formula C26H21F4N3O6 and a molecular weight of 547.46 g/mol. Its IUPAC name is (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid
PubChem CID134285023
Molecular FormulaC26H21F4N3O6
Molecular Weight547.46 g/mol
Exact Mass547.14
IUPAC Name(6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid
SMILESCc1cc2n(c1C(=O)O)C[C@H](F)[C@@H]2Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)C[C@H](F)C2
InChIInChI=1S/C26H21F4N3O6/c1-10-4-18-13(17(30)9-33(18)21(10)25(36)37)7-14-20(23(34)26(38)39)19-5-11(27)8-32(19)22(14)24(35)31-12-2-3-15(28)16(29)6-12/h2-4,6,11,13,17H,5,7-9H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t11-,13+,17+/m1/s1
InChIKeyPRPLAAYOMLYUIK-ZUCKAHLUSA-N
XLogP3.67
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid (CID 134285023) is (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid is Cc1cc2n(c1C(=O)O)C[C@H](F)[C@@H]2Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)C[C@H](F)C2.
What is the InChIKey of (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
The InChIKey is PRPLAAYOMLYUIK-ZUCKAHLUSA-N. The full InChI is InChI=1S/C26H21F4N3O6/c1-10-4-18-13(17(30)9-33(18)21(10)25(36)37)7-14-20(23(34)26(38)39)19-5-11(27)8-32(19)22(14)24(35)31-12-2-3-15(28)16(29)6-12/h2-4,6,11,13,17H,5,7-9H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t11-,13+,17+/m1/s1.
What are the key properties of (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid?
(6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid has a molecular weight of 547.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(6R)-3-[(3,4-difluorophenyl)carbamoyl]-6-fluoro-1-oxalo-6,7-dihydro-5H-pyrrolizin-2-yl]methyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid is sourced from PubChem (CID 134285023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).