(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H29N3O4 — CID 72922961

IUPAC(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1nc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)co1
InChIInChI=1S/C19H29N3O4/c1-13(2)17-20-15(10-26-17)9-21-7-14-8-22(16-3-5-25-6-4-16)12-19(14,11-21)18(23)24/h10,13-14,16H,3-9,11-12H2,1-2H3,(H,23,24)/t14-,19-/m0/s1
InChIKeyVIRZZZDZFPAMGX-LIRRHRJNSA-N
MW363.46 g/mol
LogP1.80
Rot. Bonds5

About (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72922961) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72922961
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)c1nc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)co1
InChIInChI=1S/C19H29N3O4/c1-13(2)17-20-15(10-26-17)9-21-7-14-8-22(16-3-5-25-6-4-16)12-19(14,11-21)18(23)24/h10,13-14,16H,3-9,11-12H2,1-2H3,(H,23,24)/t14-,19-/m0/s1
InChIKeyVIRZZZDZFPAMGX-LIRRHRJNSA-N
XLogP1.80
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600
(3aS,6aS)-2-[2-(2-methylimidazol-1-yl)ethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72837482
[(3R)-1-[1-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95557907
(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893479
(3aR,6aR)-2-(carboxymethyl)-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974690
(3aR,6aR)-5-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72921695
(3aR,6aR)-2-(oxan-4-yl)-5-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896725
(3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133128099
(3aR,6aR)-5-(1-methylpyrazole-3-carbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72892729
(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72915090
(3aR,6aR)-5-cyclopentyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867556
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72860530

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72922961) is (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)c1nc(CN2C[C@H]3CN(C4CCOCC4)C[C@@]3(C(=O)O)C2)co1.
What is the InChIKey of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VIRZZZDZFPAMGX-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13(2)17-20-15(10-26-17)9-21-7-14-8-22(16-3-5-25-6-4-16)12-19(14,11-21)18(23)24/h10,13-14,16H,3-9,11-12H2,1-2H3,(H,23,24)/t14-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72922961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).