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

C20H24N2O5 — CID 72869740

IUPAC(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C20H24N2O5/c1-13(23)21-8-6-14(7-9-21)18(24)22-10-16-15-4-2-3-5-17(15)27-12-20(16,11-22)19(25)26/h2-5,14,16H,6-12H2,1H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyTYQFVIJMEAOVEI-OXQOHEQNSA-N
MW372.42 g/mol
LogP1.33
Rot. Bonds2

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

(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72869740) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72869740
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C20H24N2O5/c1-13(23)21-8-6-14(7-9-21)18(24)22-10-16-15-4-2-3-5-17(15)27-12-20(16,11-22)19(25)26/h2-5,14,16H,6-12H2,1H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyTYQFVIJMEAOVEI-OXQOHEQNSA-N
XLogP1.33
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
CID 154900020
(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
(3aR,9bR)-2-(cyclopentanecarbonyl)-6-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72934238
(3aR,9bR)-2-(6-methoxyhexanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72879713
(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72931634
(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933189
(3aR,9bR)-2-(6-hydroxyhexyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72905214
(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 133116460
2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156606213
(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 164640880
(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-methyl-2-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72864854

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72869740) is (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1CCC(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(C(=O)O)C2)CC1.
What is the InChIKey of (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is TYQFVIJMEAOVEI-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-13(23)21-8-6-14(7-9-21)18(24)22-10-16-15-4-2-3-5-17(15)27-12-20(16,11-22)19(25)26/h2-5,14,16H,6-12H2,1H3,(H,25,26)/t16-,20-/m1/s1.
What are the key properties of (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72869740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).