(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C21H24N2O4 — CID 137340328

IUPAC(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1cccc(OCc3ccccn3)c1)C2
InChIInChI=1S/C21H24N2O4/c24-20(25)21-7-9-26-13-17(21)12-23(15-21)11-16-4-3-6-19(10-16)27-14-18-5-1-2-8-22-18/h1-6,8,10,17H,7,9,11-15H2,(H,24,25)/t17-,21+/m1/s1
InChIKeyCZGWSMXEKLZSPF-UTKZUKDTSA-N
MW368.43 g/mol
LogP2.58
Rot. Bonds6

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

(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137340328) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137340328
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1cccc(OCc3ccccn3)c1)C2
InChIInChI=1S/C21H24N2O4/c24-20(25)21-7-9-26-13-17(21)12-23(15-21)11-16-4-3-6-19(10-16)27-14-18-5-1-2-8-22-18/h1-6,8,10,17H,7,9,11-15H2,(H,24,25)/t17-,21+/m1/s1
InChIKeyCZGWSMXEKLZSPF-UTKZUKDTSA-N
XLogP2.58
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045263
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
(2S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]morpholine-2-carboxylic acid
CID 125438870
(3aR,7aR)-2-[(4-methoxy-3-methylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336144
4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 56872361
(3aR,7aR)-2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340453
(1R,5R)-9-pyridin-3-yl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063916
(3aS,6aR)-2-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045315
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane
CID 120906669
[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811558
(3aR,7aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336256
(6S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-6-(quinolin-8-ylmethyl)-1,4-oxazepane
CID 125023104

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137340328) is (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(Cc1cccc(OCc3ccccn3)c1)C2.
What is the InChIKey of (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is CZGWSMXEKLZSPF-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-20(25)21-7-9-26-13-17(21)12-23(15-21)11-16-4-3-6-19(10-16)27-14-18-5-1-2-8-22-18/h1-6,8,10,17H,7,9,11-15H2,(H,24,25)/t17-,21+/m1/s1.
What are the key properties of (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137340328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).