(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H26N2O5 — CID 74237791

IUPAC(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O5/c1-26-16-5-2-14(3-6-16)4-7-17(23)21-11-15-10-20(8-9-22)12-19(15,13-21)18(24)25/h2-3,5-6,15,22H,4,7-13H2,1H3,(H,24,25)/t15-,19-/m1/s1
InChIKeyARBOKFMMRVUFNX-DNVCBOLYSA-N
MW362.43 g/mol
LogP0.47
Rot. Bonds7

About (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 74237791) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID74237791
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O5/c1-26-16-5-2-14(3-6-16)4-7-17(23)21-11-15-10-20(8-9-22)12-19(15,13-21)18(24)25/h2-3,5-6,15,22H,4,7-13H2,1H3,(H,24,25)/t15-,19-/m1/s1
InChIKeyARBOKFMMRVUFNX-DNVCBOLYSA-N
XLogP0.47
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893818
(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72894845
(3aS,6aR)-2-[3-(3,4-dimethoxyphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682594
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
CID 124873323
(3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72917804
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
(3aS,6aS)-2-(2-hydroxyethyl)-5-[[4-(methylsulfamoyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72872835
(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72870065

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 74237791) is (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1ccc(CCC(=O)N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ARBOKFMMRVUFNX-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-26-16-5-2-14(3-6-16)4-7-17(23)21-11-15-10-20(8-9-22)12-19(15,13-21)18(24)25/h2-3,5-6,15,22H,4,7-13H2,1H3,(H,24,25)/t15-,19-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 74237791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).