(3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C21H23NO5 — CID 72855391

IUPAC(3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COc3ccccc3[C@H]1CN(Cc1cccc(OCCO)c1)C2
InChIInChI=1S/C21H23NO5/c23-8-9-26-16-5-3-4-15(10-16)11-22-12-18-17-6-1-2-7-19(17)27-14-21(18,13-22)20(24)25/h1-7,10,18,23H,8-9,11-14H2,(H,24,25)/t18-,21-/m1/s1
InChIKeyHYBBPALBOGEYTP-WIYYLYMNSA-N
MW369.42 g/mol
LogP2.12
Rot. Bonds6

About (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72855391) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72855391
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COc3ccccc3[C@H]1CN(Cc1cccc(OCCO)c1)C2
InChIInChI=1S/C21H23NO5/c23-8-9-26-16-5-3-4-15(10-16)11-22-12-18-17-6-1-2-7-19(17)27-14-21(18,13-22)20(24)25/h1-7,10,18,23H,8-9,11-14H2,(H,24,25)/t18-,21-/m1/s1
InChIKeyHYBBPALBOGEYTP-WIYYLYMNSA-N
XLogP2.12
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,9bR)-2-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72911741
(3aR,9bR)-2-(6-hydroxyhexyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72905214
2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156606213
7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156604888
(3aR,9bR)-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72864854
(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72839953
(3aR,9bR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72841261
(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 126455320
(3aR,9bR)-2-(1H-imidazol-5-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72924151
(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72927583
(3aR,9bR)-2-[2-(4-chloropyrazol-1-yl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933797
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72855391) is (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12COc3ccccc3[C@H]1CN(Cc1cccc(OCCO)c1)C2.
What is the InChIKey of (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HYBBPALBOGEYTP-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H23NO5/c23-8-9-26-16-5-3-4-15(10-16)11-22-12-18-17-6-1-2-7-19(17)27-14-21(18,13-22)20(24)25/h1-7,10,18,23H,8-9,11-14H2,(H,24,25)/t18-,21-/m1/s1.
What are the key properties of (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72855391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).