methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate

C9H12N2O3 — CID 103243724

IUPACmethyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc(C)on1
InChIInChI=1S/C9H12N2O3/c1-7-5-8(11-14-7)6-10-4-3-9(12)13-2/h3-5,10H,6H2,1-2H3/b4-3+
InChIKeyGDTNTFBXBXJSTE-ONEGZZNKSA-N
MW196.21 g/mol
LogP0.76
Rot. Bonds4

About methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate

methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate (PubChem CID 103243724) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate
PubChem CID103243724
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCc1cc(C)on1
InChIInChI=1S/C9H12N2O3/c1-7-5-8(11-14-7)6-10-4-3-9(12)13-2/h3-5,10H,6H2,1-2H3/b4-3+
InChIKeyGDTNTFBXBXJSTE-ONEGZZNKSA-N
XLogP0.76
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate
CID 131844045
(E)-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid
CID 103243708
(Z)-3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]but-2-enoic acid
CID 103243710
methyl (3R)-3-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]pentanoate
CID 97095472
3,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide
CID 47728425
(5-methyl-1,2-oxazol-3-yl)methylhydrazine
CID 66157923
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]oxolane-3-carboxamide
CID 64891597
3,4,5-trimethoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47728397
(Z)-2,3-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 55168124
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylurea
CID 110747518
N,N-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]acetamide
CID 60698204
(Z)-3-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]prop-2-en-1-amine
CID 106437650

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate (CID 103243724) is methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate is COC(=O)/C=C/NCc1cc(C)on1.
What is the InChIKey of methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate?
The InChIKey is GDTNTFBXBXJSTE-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-7-5-8(11-14-7)6-10-4-3-9(12)13-2/h3-5,10H,6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate?
methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate has a molecular weight of 196.21 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(5-methyl-1,2-oxazol-3-yl)methylamino]prop-2-enoate is sourced from PubChem (CID 103243724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).