(3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C19H23NO5 — CID 72934238

IUPAC(3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cccc2c1OC[C@]1(C(=O)O)CN(C(=O)C3CCCC3)C[C@H]21
InChIInChI=1S/C19H23NO5/c1-24-15-8-4-7-13-14-9-20(17(21)12-5-2-3-6-12)10-19(14,18(22)23)11-25-16(13)15/h4,7-8,12,14H,2-3,5-6,9-11H2,1H3,(H,22,23)/t14-,19-/m1/s1
InChIKeyQUQZHEKEKVGDQO-AUUYWEPGSA-N
MW345.40 g/mol
LogP2.27
Rot. Bonds3

About (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72934238) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72934238
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cccc2c1OC[C@]1(C(=O)O)CN(C(=O)C3CCCC3)C[C@H]21
InChIInChI=1S/C19H23NO5/c1-24-15-8-4-7-13-14-9-20(17(21)12-5-2-3-6-12)10-19(14,18(22)23)11-25-16(13)15/h4,7-8,12,14H,2-3,5-6,9-11H2,1H3,(H,22,23)/t14-,19-/m1/s1
InChIKeyQUQZHEKEKVGDQO-AUUYWEPGSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 133134644
(3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72935826
(3aR,9bR)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72921684
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72909597
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
CID 154900020
(3aS,6aR)-2-[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682565
cycloheptyl-(2,6-dimethoxyphenyl)methanone
CID 116810005
(3aR,9bR)-2-(6-methoxyhexanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72879713
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
2-cyclopentyl-1-[4-(8-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344339
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72934238) is (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is COc1cccc2c1OC[C@]1(C(=O)O)CN(C(=O)C3CCCC3)C[C@H]21.
What is the InChIKey of (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QUQZHEKEKVGDQO-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-15-8-4-7-13-14-9-20(17(21)12-5-2-3-6-12)10-19(14,18(22)23)11-25-16(13)15/h4,7-8,12,14H,2-3,5-6,9-11H2,1H3,(H,22,23)/t14-,19-/m1/s1.
What are the key properties of (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72934238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).