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

C19H23NO5 — CID 120627547

IUPAC(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(C2CC2C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C19H23NO5/c1-24-14-4-2-3-12(7-14)15-8-16(15)17(21)20-9-13-10-25-6-5-19(13,11-20)18(22)23/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,22,23)/t13-,15?,16?,19+/m0/s1
InChIKeyMZEGHEBQWKUTGO-AOEDZNLZSA-N
MW345.39 g/mol
LogP1.75
Rot. Bonds4

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

(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627547) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627547
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(C2CC2C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C19H23NO5/c1-24-14-4-2-3-12(7-14)15-8-16(15)17(21)20-9-13-10-25-6-5-19(13,11-20)18(22)23/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,22,23)/t13-,15?,16?,19+/m0/s1
InChIKeyMZEGHEBQWKUTGO-AOEDZNLZSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627881
(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627714
(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628919
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682063
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
(3aS,7aS)-2-[2-(5-methoxy-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627360
2-[(2S)-4-[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 125150604
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3R,4R)-4-cyclopropyl-1-[2-(3-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979232
4-(3-methoxyphenyl)oxane-3-carboxylic acid
CID 84798102
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627547) is (3aS,7aS)-2-[2-(3-methoxyphenyl)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-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1cccc(C2CC2C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is MZEGHEBQWKUTGO-AOEDZNLZSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-14-4-2-3-12(7-14)15-8-16(15)17(21)20-9-13-10-25-6-5-19(13,11-20)18(22)23/h2-4,7,13,15-16H,5-6,8-11H2,1H3,(H,22,23)/t13-,15?,16?,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 345.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).