(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H19ClFNO4 — CID 120626543

IUPAC(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1CC1c1c(F)cccc1Cl)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19ClFNO4/c19-13-2-1-3-14(20)15(13)11-6-12(11)16(22)21-7-10-8-25-5-4-18(10,9-21)17(23)24/h1-3,10-12H,4-9H2,(H,23,24)/t10-,11?,12?,18+/m0/s1
InChIKeyUHOYTSKPXXHTPI-YNBRJMTKSA-N
MW367.80 g/mol
LogP2.53
Rot. Bonds3

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

(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626543) has the molecular formula C18H19ClFNO4 and a molecular weight of 367.80 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626543
Molecular FormulaC18H19ClFNO4
Molecular Weight367.80 g/mol
Exact Mass367.10
IUPAC Name(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1CC1c1c(F)cccc1Cl)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19ClFNO4/c19-13-2-1-3-14(20)15(13)11-6-12(11)16(22)21-7-10-8-25-5-4-18(10,9-21)17(23)24/h1-3,10-12H,4-9H2,(H,23,24)/t10-,11?,12?,18+/m0/s1
InChIKeyUHOYTSKPXXHTPI-YNBRJMTKSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626543) is (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(C1CC1c1c(F)cccc1Cl)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is UHOYTSKPXXHTPI-YNBRJMTKSA-N. The full InChI is InChI=1S/C18H19ClFNO4/c19-13-2-1-3-14(20)15(13)11-6-12(11)16(22)21-7-10-8-25-5-4-18(10,9-21)17(23)24/h1-3,10-12H,4-9H2,(H,23,24)/t10-,11?,12?,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 367.80 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(2-chloro-6-fluorophenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).