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

C22H30N2O4 — CID 72870065

IUPAC(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C22H30N2O4/c25-12-11-23-13-18-14-24(16-22(18,15-23)20(27)28)19(26)21(9-5-2-6-10-21)17-7-3-1-4-8-17/h1,3-4,7-8,18,25H,2,5-6,9-16H2,(H,27,28)/t18-,22-/m1/s1
InChIKeyOFJOIRWUTDCMOP-XMSQKQJNSA-N
MW386.49 g/mol
LogP1.73
Rot. Bonds5

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

(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72870065) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72870065
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C22H30N2O4/c25-12-11-23-13-18-14-24(16-22(18,15-23)20(27)28)19(26)21(9-5-2-6-10-21)17-7-3-1-4-8-17/h1,3-4,7-8,18,25H,2,5-6,9-16H2,(H,27,28)/t18-,22-/m1/s1
InChIKeyOFJOIRWUTDCMOP-XMSQKQJNSA-N
XLogP1.73
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72870065) is (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-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-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1)C1(c2ccccc2)CCCCC1.
What is the InChIKey of (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OFJOIRWUTDCMOP-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-12-11-23-13-18-14-24(16-22(18,15-23)20(27)28)19(26)21(9-5-2-6-10-21)17-7-3-1-4-8-17/h1,3-4,7-8,18,25H,2,5-6,9-16H2,(H,27,28)/t18-,22-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-hydroxyethyl)-5-(1-phenylcyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72870065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).