(3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C16H25N3O3 — CID 97379227

IUPAC(3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCCN1C(=O)CC[C@@H]2[C@@H]1CCN2Cc1c(C)noc1C
InChIInChI=1S/C16H25N3O3/c1-11-13(12(2)22-17-11)10-18-7-6-15-14(18)4-5-16(20)19(15)8-9-21-3/h14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyCQUITKGKHFRSFB-CABCVRRESA-N
MW307.39 g/mol
LogP1.50
Rot. Bonds5

About (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379227) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379227
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCOCCN1C(=O)CC[C@@H]2[C@@H]1CCN2Cc1c(C)noc1C
InChIInChI=1S/C16H25N3O3/c1-11-13(12(2)22-17-11)10-18-7-6-15-14(18)4-5-16(20)19(15)8-9-21-3/h14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyCQUITKGKHFRSFB-CABCVRRESA-N
XLogP1.50
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379227) is (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2Cc1c(C)noc1C.
What is the InChIKey of (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is CQUITKGKHFRSFB-CABCVRRESA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-13(12(2)22-17-11)10-18-7-6-15-14(18)4-5-16(20)19(15)8-9-21-3/h14-15H,4-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 307.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).