(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C16H17ClF2N2O3 — CID 72907958

IUPAC(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cc(F)c(F)cc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17ClF2N2O3/c1-20-3-2-9-6-21(8-16(9,7-20)15(23)24)14(22)10-4-12(18)13(19)5-11(10)17/h4-5,9H,2-3,6-8H2,1H3,(H,23,24)/t9-,16-/m0/s1
InChIKeyFJCWIFANSXWCCO-FVMDXXJSSA-N
MW358.77 g/mol
LogP2.10
Rot. Bonds2

About (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72907958) has the molecular formula C16H17ClF2N2O3 and a molecular weight of 358.77 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72907958
Molecular FormulaC16H17ClF2N2O3
Molecular Weight358.77 g/mol
Exact Mass358.09
IUPAC Name(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cc(F)c(F)cc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17ClF2N2O3/c1-20-3-2-9-6-21(8-16(9,7-20)15(23)24)14(22)10-4-12(18)13(19)5-11(10)17/h4-5,9H,2-3,6-8H2,1H3,(H,23,24)/t9-,16-/m0/s1
InChIKeyFJCWIFANSXWCCO-FVMDXXJSSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907773
(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72905520
(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70783030
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72895649
5-methyl-2-(2-methyl-2-phenoxypropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 156603796
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812211
(3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883180
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70777476
(3aR,7aS)-5-methyl-2-(1-phenylcyclopentanecarbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133132633

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72907958) is (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3cc(F)c(F)cc3Cl)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is FJCWIFANSXWCCO-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H17ClF2N2O3/c1-20-3-2-9-6-21(8-16(9,7-20)15(23)24)14(22)10-4-12(18)13(19)5-11(10)17/h4-5,9H,2-3,6-8H2,1H3,(H,23,24)/t9-,16-/m0/s1.
What are the key properties of (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 358.77 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72907958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).