(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

C20H20ClNO6 — CID 154812176

IUPAC(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
SMILESO=C(O)c1cc(-c2ccc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)o2)ccc1Cl
InChIInChI=1S/C20H20ClNO6/c21-16-3-1-12(7-15(16)18(23)24)17-4-2-14(28-17)9-22-8-13-5-6-27-11-20(13,10-22)19(25)26/h1-4,7,13H,5-6,8-11H2,(H,23,24)(H,25,26)/t13-,20+/m0/s1
InChIKeyJAAALQRYKWIFRE-RNODOKPDSA-N
MW405.83 g/mol
LogP3.22
Rot. Bonds5

About (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

(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 (PubChem CID 154812176) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154812176
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name(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
SMILESO=C(O)c1cc(-c2ccc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)o2)ccc1Cl
InChIInChI=1S/C20H20ClNO6/c21-16-3-1-12(7-15(16)18(23)24)17-4-2-14(28-17)9-22-8-13-5-6-27-11-20(13,10-22)19(25)26/h1-4,7,13H,5-6,8-11H2,(H,23,24)(H,25,26)/t13-,20+/m0/s1
InChIKeyJAAALQRYKWIFRE-RNODOKPDSA-N
XLogP3.22
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

2-chloro-5-[5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 77081374
(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045324
(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
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036293
(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
(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-[[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
4-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]morpholine
CID 142747429
(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
(3aS,6aR)-2-[[5-(2-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045334

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1cc(-c2ccc(CN3C[C@@H]4CCOC[C@]4(C(=O)O)C3)o2)ccc1Cl.
What is the InChIKey of (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?
The InChIKey is JAAALQRYKWIFRE-RNODOKPDSA-N. The full InChI is InChI=1S/C20H20ClNO6/c21-16-3-1-12(7-15(16)18(23)24)17-4-2-14(28-17)9-22-8-13-5-6-27-11-20(13,10-22)19(25)26/h1-4,7,13H,5-6,8-11H2,(H,23,24)(H,25,26)/t13-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.83 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154812176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).