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

C15H23N3O4 — CID 56902763

IUPAC(3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCN(CC(=O)N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1)C1CCCC1
InChIInChI=1S/C15H23N3O4/c1-17(10-4-2-3-5-10)7-12(19)18-6-11-13(20)16-8-15(11,9-18)14(21)22/h10-11H,2-9H2,1H3,(H,16,20)(H,21,22)/t11-,15+/m0/s1
InChIKeyIRYCLBQTGUOHEQ-XHDPSFHLSA-N
MW309.37 g/mol
LogP-0.48
Rot. Bonds4

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

(3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56902763) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56902763
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCN(CC(=O)N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1)C1CCCC1
InChIInChI=1S/C15H23N3O4/c1-17(10-4-2-3-5-10)7-12(19)18-6-11-13(20)16-8-15(11,9-18)14(21)22/h10-11H,2-9H2,1H3,(H,16,20)(H,21,22)/t11-,15+/m0/s1
InChIKeyIRYCLBQTGUOHEQ-XHDPSFHLSA-N
XLogP-0.48
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-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-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56902763) is (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-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-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is CN(CC(=O)N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1)C1CCCC1.
What is the InChIKey of (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is IRYCLBQTGUOHEQ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-17(10-4-2-3-5-10)7-12(19)18-6-11-13(20)16-8-15(11,9-18)14(21)22/h10-11H,2-9H2,1H3,(H,16,20)(H,21,22)/t11-,15+/m0/s1.
What are the key properties of (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-[cyclopentyl(methyl)amino]acetyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).