(3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide

C16H18ClFN2O3 — CID 154787704

IUPAC(3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
SMILESCc1c(F)ccc(Cl)c1C(=O)N1C[C@@H]2COCC[C@]2(C(N)=O)C1
InChIInChI=1S/C16H18ClFN2O3/c1-9-12(18)3-2-11(17)13(9)14(21)20-6-10-7-23-5-4-16(10,8-20)15(19)22/h2-3,10H,4-8H2,1H3,(H2,19,22)/t10-,16+/m1/s1
InChIKeyGIRRWOUGLQNETI-HWPZZCPQSA-N
MW340.78 g/mol
LogP1.75
Rot. Bonds2

About (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide

(3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide (PubChem CID 154787704) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
PubChem CID154787704
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name(3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
SMILESCc1c(F)ccc(Cl)c1C(=O)N1C[C@@H]2COCC[C@]2(C(N)=O)C1
InChIInChI=1S/C16H18ClFN2O3/c1-9-12(18)3-2-11(17)13(9)14(21)20-6-10-7-23-5-4-16(10,8-20)15(19)22/h2-3,10H,4-8H2,1H3,(H2,19,22)/t10-,16+/m1/s1
InChIKeyGIRRWOUGLQNETI-HWPZZCPQSA-N
XLogP1.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide with MolForge

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Related Compounds

(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626641
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163309462
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-[2-(3-chloro-2-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627842
(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-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628589
(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-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628955
(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-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide?
The IUPAC name of (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide (CID 154787704) is (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide.
What is the SMILES notation for (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide?
The canonical SMILES for (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide is Cc1c(F)ccc(Cl)c1C(=O)N1C[C@@H]2COCC[C@]2(C(N)=O)C1.
What is the InChIKey of (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide?
The InChIKey is GIRRWOUGLQNETI-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c1-9-12(18)3-2-11(17)13(9)14(21)20-6-10-7-23-5-4-16(10,8-20)15(19)22/h2-3,10H,4-8H2,1H3,(H2,19,22)/t10-,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide?
(3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide has a molecular weight of 340.78 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(6-chloro-3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide is sourced from PubChem (CID 154787704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).