(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide

C17H24N2O3 — CID 154811787

IUPAC(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C17H24N2O3/c1-2-13-5-3-4-6-15(13)18-16(21)19-9-14-7-8-22-12-17(14,10-19)11-20/h3-6,14,20H,2,7-12H2,1H3,(H,18,21)/t14-,17+/m0/s1
InChIKeyBHVKVSYXZGDZKJ-WMLDXEAASA-N
MW304.39 g/mol
LogP2.11
Rot. Bonds3

About (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide

(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide (PubChem CID 154811787) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
PubChem CID154811787
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C17H24N2O3/c1-2-13-5-3-4-6-15(13)18-16(21)19-9-14-7-8-22-12-17(14,10-19)11-20/h3-6,14,20H,2,7-12H2,1H3,(H,18,21)/t14-,17+/m0/s1
InChIKeyBHVKVSYXZGDZKJ-WMLDXEAASA-N
XLogP2.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
N-(2-ethylphenyl)-4-(pyrrolidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 131641879
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874
2-[1-[(2-ethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682828
(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157017455
3-ethyl-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 86987456
2-[1-[(2-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61190378
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 154811332
N-(2-ethylphenyl)-2-(pyrrolidine-1-carbonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 134076802

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide (CID 154811787) is (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide is CCc1ccccc1NC(=O)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide?
The InChIKey is BHVKVSYXZGDZKJ-WMLDXEAASA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-13-5-3-4-6-15(13)18-16(21)19-9-14-7-8-22-12-17(14,10-19)11-20/h3-6,14,20H,2,7-12H2,1H3,(H,18,21)/t14-,17+/m0/s1.
What are the key properties of (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide?
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 154811787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).