(5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C12H19NO3 — CID 15316437

IUPAC(5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC(C)(C)C(=O)C[C@@H]1CC[C@H]2COC(=O)N21
InChIInChI=1S/C12H19NO3/c1-12(2,3)10(14)6-8-4-5-9-7-16-11(15)13(8)9/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyVWKALLBREKDAIY-IUCAKERBSA-N
MW225.29 g/mol
LogP1.97
Rot. Bonds2

About (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 15316437) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID15316437
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC(C)(C)C(=O)C[C@@H]1CC[C@H]2COC(=O)N21
InChIInChI=1S/C12H19NO3/c1-12(2,3)10(14)6-8-4-5-9-7-16-11(15)13(8)9/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyVWKALLBREKDAIY-IUCAKERBSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

1-[(3S,6R,8S)-6-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]propan-2-one
CID 177989468
1-[6-Fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]propan-2-one
CID 177989660
2-(((1s,7As)-hexahydro-3-oxopyrrolo[1,2-c]oxazol-1-yl)methyl)-2-methylpropanoic acid
CID 129830869
2-(((1r,7As)-hexahydro-3-oxopyrrolo[1,2-c]oxazol-1-yl)methyl)-2-methylpropanoic acid
CID 129830874
2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal
CID 15316215
methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
CID 15316438
2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal
CID 102067686
(7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 102067688
methyl 2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
CID 102067689

Frequently Asked Questions

What is the IUPAC name of (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 15316437) is (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is CC(C)(C)C(=O)C[C@@H]1CC[C@H]2COC(=O)N21.
What is the InChIKey of (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is VWKALLBREKDAIY-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)10(14)6-8-4-5-9-7-16-11(15)13(8)9/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 225.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aS)-5-(3,3-dimethyl-2-oxobutyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 15316437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).