(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C16H19ClN2O4 — CID 154812211

IUPAC(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1ccc(Cl)cc1C(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H19ClN2O4/c1-18-13-3-2-11(17)6-12(13)14(20)19-7-10-4-5-23-9-16(10,8-19)15(21)22/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyQQXBCCUBELMKTG-MGPLVRAMSA-N
MW338.79 g/mol
LogP1.95
Rot. Bonds3

About (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154812211) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154812211
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1ccc(Cl)cc1C(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H19ClN2O4/c1-18-13-3-2-11(17)6-12(13)14(20)19-7-10-4-5-23-9-16(10,8-19)15(21)22/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,21,22)/t10-,16+/m0/s1
InChIKeyQQXBCCUBELMKTG-MGPLVRAMSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

[5-chloro-2-(methylamino)phenyl]-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 62174797
methyl (3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163309462
[5-chloro-2-(methylamino)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172046
[5-chloro-2-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960487
(3aR,7aR)-2-(2-propoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811353
(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
(3aS,6aS)-5-[2-(methylamino)benzoyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 166289943
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134700123
[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79165874
(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154810434
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154812211) is (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is CNc1ccc(Cl)cc1C(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QQXBCCUBELMKTG-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-18-13-3-2-11(17)6-12(13)14(20)19-7-10-4-5-23-9-16(10,8-19)15(21)22/h2-3,6,10,18H,4-5,7-9H2,1H3,(H,21,22)/t10-,16+/m0/s1.
What are the key properties of (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 338.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154812211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).