(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C14H25N3O3 — CID 133114639

IUPAC(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCN(C)CC(C)(C)CN1C[C@@H]2C(=O)NC[C@]2(C(=O)O)C1
InChIInChI=1S/C14H25N3O3/c1-13(2,7-16(3)4)8-17-5-10-11(18)15-6-14(10,9-17)12(19)20/h10H,5-9H2,1-4H3,(H,15,18)(H,19,20)/t10-,14+/m1/s1
InChIKeyBAUNOVQFTPQFDU-YGRLFVJLSA-N
MW283.37 g/mol
LogP-0.29
Rot. Bonds5

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

(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 133114639) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID133114639
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCN(C)CC(C)(C)CN1C[C@@H]2C(=O)NC[C@]2(C(=O)O)C1
InChIInChI=1S/C14H25N3O3/c1-13(2,7-16(3)4)8-17-5-10-11(18)15-6-14(10,9-17)12(19)20/h10H,5-9H2,1-4H3,(H,15,18)(H,19,20)/t10-,14+/m1/s1
InChIKeyBAUNOVQFTPQFDU-YGRLFVJLSA-N
XLogP-0.29
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-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 (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 133114639) is (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is CN(C)CC(C)(C)CN1C[C@@H]2C(=O)NC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is BAUNOVQFTPQFDU-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-13(2,7-16(3)4)8-17-5-10-11(18)15-6-14(10,9-17)12(19)20/h10H,5-9H2,1-4H3,(H,15,18)(H,19,20)/t10-,14+/m1/s1.
What are the key properties of (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 133114639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).