(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H17FN2O6 — CID 120627968

IUPAC(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cc(F)cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O6/c1-9-4-11(17)5-12(13(9)19(23)24)14(20)18-6-10-7-25-3-2-16(10,8-18)15(21)22/h4-5,10H,2-3,6-8H2,1H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyJOASKKFZQICKHB-MGPLVRAMSA-N
MW352.32 g/mol
LogP1.61
Rot. Bonds3

About (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627968) has the molecular formula C16H17FN2O6 and a molecular weight of 352.32 g/mol. Its IUPAC name is (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627968
Molecular FormulaC16H17FN2O6
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1cc(F)cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O6/c1-9-4-11(17)5-12(13(9)19(23)24)14(20)18-6-10-7-25-3-2-16(10,8-18)15(21)22/h4-5,10H,2-3,6-8H2,1H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyJOASKKFZQICKHB-MGPLVRAMSA-N
XLogP1.61
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626671
(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627439
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628997
(3aR,7aR)-2-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344059
(3aS,7aS)-2-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627267
(3aS,7aS)-2-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626992
(3aS,7aS)-2-(5-fluoro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628557
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627968) is (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1cc(F)cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1[N+](=O)[O-].
What is the InChIKey of (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is JOASKKFZQICKHB-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H17FN2O6/c1-9-4-11(17)5-12(13(9)19(23)24)14(20)18-6-10-7-25-3-2-16(10,8-18)15(21)22/h4-5,10H,2-3,6-8H2,1H3,(H,21,22)/t10-,16+/m0/s1.
What are the key properties of (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 352.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(5-fluoro-3-methyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).