methyl 3-(3-methylbut-2-enoylamino)propanoate

C9H15NO3 — CID 60637126

IUPACmethyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C9H15NO3/c1-7(2)6-8(11)10-5-4-9(12)13-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyQVUZYFRBUWKSRX-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds4

About methyl 3-(3-methylbut-2-enoylamino)propanoate

methyl 3-(3-methylbut-2-enoylamino)propanoate (PubChem CID 60637126) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 3-(3-methylbut-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylbut-2-enoylamino)propanoate
PubChem CID60637126
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 3-(3-methylbut-2-enoylamino)propanoate
SMILESCOC(=O)CCNC(=O)C=C(C)C
InChIInChI=1S/C9H15NO3/c1-7(2)6-8(11)10-5-4-9(12)13-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyQVUZYFRBUWKSRX-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbut-2-enoylamino)propanoate?
The IUPAC name of methyl 3-(3-methylbut-2-enoylamino)propanoate (CID 60637126) is methyl 3-(3-methylbut-2-enoylamino)propanoate.
What is the SMILES notation for methyl 3-(3-methylbut-2-enoylamino)propanoate?
The canonical SMILES for methyl 3-(3-methylbut-2-enoylamino)propanoate is COC(=O)CCNC(=O)C=C(C)C.
What is the InChIKey of methyl 3-(3-methylbut-2-enoylamino)propanoate?
The InChIKey is QVUZYFRBUWKSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(2)6-8(11)10-5-4-9(12)13-3/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of methyl 3-(3-methylbut-2-enoylamino)propanoate?
methyl 3-(3-methylbut-2-enoylamino)propanoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbut-2-enoylamino)propanoate is sourced from PubChem (CID 60637126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).