(3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H21N3O4 — CID 50959454

IUPAC(3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nc(C)c(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)o1
InChIInChI=1S/C15H21N3O4/c1-4-11-16-9(2)12(22-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h10H,4-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
InChIKeyUPMOMUCFFNMIGP-BONVTDFDSA-N
MW307.35 g/mol
LogP0.63
Rot. Bonds3

About (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50959454) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50959454
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nc(C)c(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)o1
InChIInChI=1S/C15H21N3O4/c1-4-11-16-9(2)12(22-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h10H,4-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
InChIKeyUPMOMUCFFNMIGP-BONVTDFDSA-N
XLogP0.63
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 56750719
[(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 169413265
(3aS,6aS)-2-methyl-5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50975419
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 136544708
(3aR,6aR)-2-methyl-5-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133133153
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 128516662
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[9-[(2-methylpyrazol-3-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131897729
(3aS,7aR)-2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 86283093
(3aS,6aS)-5-(2-methoxycarbonylbenzoyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50970769
(5R)-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95726030
(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907773
(3aR,6aR)-5-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72885421

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50959454) is (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1nc(C)c(C(=O)N2C[C@@H]3CN(C)C[C@]3(C(=O)O)C2)o1.
What is the InChIKey of (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UPMOMUCFFNMIGP-BONVTDFDSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-11-16-9(2)12(22-11)13(19)18-6-10-5-17(3)7-15(10,8-18)14(20)21/h10H,4-8H2,1-3H3,(H,20,21)/t10-,15-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50959454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).