(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H21Cl2NO4 — CID 120628468

IUPAC(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C19H21Cl2NO4/c20-14-3-2-12(8-15(14)21)18(4-1-5-18)16(23)22-9-13-10-26-7-6-19(13,11-22)17(24)25/h2-3,8,13H,1,4-7,9-11H2,(H,24,25)/t13-,19+/m0/s1
InChIKeyIZIGFJOZMYUOCU-ORAYPTAESA-N
MW398.29 g/mol
LogP3.36
Rot. Bonds3

About (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628468) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628468
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Name(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C19H21Cl2NO4/c20-14-3-2-12(8-15(14)21)18(4-1-5-18)16(23)22-9-13-10-26-7-6-19(13,11-22)17(24)25/h2-3,8,13H,1,4-7,9-11H2,(H,24,25)/t13-,19+/m0/s1
InChIKeyIZIGFJOZMYUOCU-ORAYPTAESA-N
XLogP3.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628468) is (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(N1C[C@H]2COCC[C@@]2(C(=O)O)C1)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is IZIGFJOZMYUOCU-ORAYPTAESA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c20-14-3-2-12(8-15(14)21)18(4-1-5-18)16(23)22-9-13-10-26-7-6-19(13,11-22)17(24)25/h2-3,8,13H,1,4-7,9-11H2,(H,24,25)/t13-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 398.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).