(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C19H23NO4 — CID 154811655

IUPAC(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc2oc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)c(C)c2c1
InChIInChI=1S/C19H23NO4/c1-12-3-4-16-15(7-12)13(2)17(24-16)9-20-8-14-5-6-23-11-19(14,10-20)18(21)22/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,21,22)/t14-,19+/m0/s1
InChIKeyHKYPFFKUWMYXRJ-IFXJQAMLSA-N
MW329.40 g/mol
LogP2.97
Rot. Bonds3

About (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811655) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811655
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccc2oc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)c(C)c2c1
InChIInChI=1S/C19H23NO4/c1-12-3-4-16-15(7-12)13(2)17(24-16)9-20-8-14-5-6-23-11-19(14,10-20)18(21)22/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,21,22)/t14-,19+/m0/s1
InChIKeyHKYPFFKUWMYXRJ-IFXJQAMLSA-N
XLogP2.97
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811552
3-amino-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 56720684
(3aR,7aR)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811429
(3aR,7aR)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812176
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
[(3aS,7aR)-2-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811775
(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807431
(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811843
(3S,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
CID 77078910
(3aR,7aR)-2-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811740
(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811679
(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811663

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811655) is (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1ccc2oc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)c(C)c2c1.
What is the InChIKey of (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HKYPFFKUWMYXRJ-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-3-4-16-15(7-12)13(2)17(24-16)9-20-8-14-5-6-23-11-19(14,10-20)18(21)22/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,21,22)/t14-,19+/m0/s1.
What are the key properties of (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).