(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C17H21NO5 — CID 154810434

IUPAC(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCOc1cccc(C(=O)N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c1
InChIInChI=1S/C17H21NO5/c1-2-23-14-5-3-4-12(8-14)15(19)18-9-13-6-7-22-11-17(13,10-18)16(20)21/h3-5,8,13H,2,6-7,9-11H2,1H3,(H,20,21)/t13-,17+/m0/s1
InChIKeyJOPDGLXMJRRDPQ-SUMWQHHRSA-N
MW319.36 g/mol
LogP1.65
Rot. Bonds4

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

(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154810434) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154810434
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCOc1cccc(C(=O)N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c1
InChIInChI=1S/C17H21NO5/c1-2-23-14-5-3-4-12(8-14)15(19)18-9-13-6-7-22-11-17(13,10-18)16(20)21/h3-5,8,13H,2,6-7,9-11H2,1H3,(H,20,21)/t13-,17+/m0/s1
InChIKeyJOPDGLXMJRRDPQ-SUMWQHHRSA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-5-[3-(trifluoromethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806940
(3-ethoxyphenyl)-[(8R)-8-methoxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124801731
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175460
2-[4-(3-ethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119248791
(3aS,6aR)-2-(3-pyridin-4-yloxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682107
(3aR,7aR)-2-[5-chloro-2-(methylamino)benzoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812211
[8-(2-ethoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-(3-ethoxyphenyl)methanone
CID 131663288
3-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205535

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154810434) is (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is CCOc1cccc(C(=O)N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JOPDGLXMJRRDPQ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-23-14-5-3-4-12(8-14)15(19)18-9-13-6-7-22-11-17(13,10-18)16(20)21/h3-5,8,13H,2,6-7,9-11H2,1H3,(H,20,21)/t13-,17+/m0/s1.
What are the key properties of (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154810434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).