methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate

C11H17NO4 — CID 15316438

IUPACmethyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1CC[C@H]2COC(=O)N21
InChIInChI=1S/C11H17NO4/c1-11(2,9(13)15-3)8-5-4-7-6-16-10(14)12(7)8/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeySXQBOVOSSLQSGE-YUMQZZPRSA-N
MW227.26 g/mol
LogP1.17
Rot. Bonds2

About methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate

methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate (PubChem CID 15316438) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
PubChem CID15316438
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1CC[C@H]2COC(=O)N21
InChIInChI=1S/C11H17NO4/c1-11(2,9(13)15-3)8-5-4-7-6-16-10(14)12(7)8/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeySXQBOVOSSLQSGE-YUMQZZPRSA-N
XLogP1.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate with MolForge

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Related Compounds

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
ethyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
CID 11148568
ethyl 2-[(5R,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]acetate
CID 11401605
2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanal
CID 15316215
(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
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 methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate?
The IUPAC name of 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) is methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate is COC(=O)C(C)(C)[C@@H]1CC[C@H]2COC(=O)N21.
What is the InChIKey of methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate?
The InChIKey is SXQBOVOSSLQSGE-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,9(13)15-3)8-5-4-7-6-16-10(14)12(7)8/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate?
methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate has a molecular weight of 227.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S,7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 15316438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).