(3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C19H25N3O4 — CID 56905082

IUPAC(3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(Cc3cccc(CN4CCOCC4)c3)C[C@@H]12
InChIInChI=1S/C19H25N3O4/c23-17-16-11-22(13-19(16,12-20-17)18(24)25)10-15-3-1-2-14(8-15)9-21-4-6-26-7-5-21/h1-3,8,16H,4-7,9-13H2,(H,20,23)(H,24,25)/t16-,19+/m0/s1
InChIKeyYPCTYGNZKFZWIZ-QFBILLFUSA-N
MW359.43 g/mol
LogP0.15
Rot. Bonds5

About (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56905082) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56905082
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESO=C1NC[C@@]2(C(=O)O)CN(Cc3cccc(CN4CCOCC4)c3)C[C@@H]12
InChIInChI=1S/C19H25N3O4/c23-17-16-11-22(13-19(16,12-20-17)18(24)25)10-15-3-1-2-14(8-15)9-21-4-6-26-7-5-21/h1-3,8,16H,4-7,9-13H2,(H,20,23)(H,24,25)/t16-,19+/m0/s1
InChIKeyYPCTYGNZKFZWIZ-QFBILLFUSA-N
XLogP0.15
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56905082) is (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is O=C1NC[C@@]2(C(=O)O)CN(Cc3cccc(CN4CCOCC4)c3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is YPCTYGNZKFZWIZ-QFBILLFUSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-17-16-11-22(13-19(16,12-20-17)18(24)25)10-15-3-1-2-14(8-15)9-21-4-6-26-7-5-21/h1-3,8,16H,4-7,9-13H2,(H,20,23)(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56905082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).