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

C17H22N2O4 — CID 154811980

IUPAC(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H22N2O4/c1-2-12-5-3-4-6-14(12)18-16(22)19-9-13-7-8-23-11-17(13,10-19)15(20)21/h3-6,13H,2,7-11H2,1H3,(H,18,22)(H,20,21)/t13-,17+/m0/s1
InChIKeyJYVBWDVFLSPMNL-SUMWQHHRSA-N
MW318.37 g/mol
LogP2.20
Rot. Bonds3

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

(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811980) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811980
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H22N2O4/c1-2-12-5-3-4-6-14(12)18-16(22)19-9-13-7-8-23-11-17(13,10-19)15(20)21/h3-6,13H,2,7-11H2,1H3,(H,18,22)(H,20,21)/t13-,17+/m0/s1
InChIKeyJYVBWDVFLSPMNL-SUMWQHHRSA-N
XLogP2.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
CID 154811787
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812106
(3aR,7aR)-2-(2-propoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811353
(3aS,6aR)-2-[[2-(oxolan-3-yloxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086739
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aR,7aR)-2-(3-ethoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154810434
(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 146107150
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
N-(2-ethylphenyl)-4-(pyrrolidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 131641879
(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157017455
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811980) is (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is CCc1ccccc1NC(=O)N1C[C@@H]2CCOC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JYVBWDVFLSPMNL-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-12-5-3-4-6-14(12)18-16(22)19-9-13-7-8-23-11-17(13,10-19)15(20)21/h3-6,13H,2,7-11H2,1H3,(H,18,22)(H,20,21)/t13-,17+/m0/s1.
What are the key properties of (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).