methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate

C10H19NO3 — CID 116502078

IUPACmethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
SMILESC=CCNC(C(=O)OC)C(C)COC
InChIInChI=1S/C10H19NO3/c1-5-6-11-9(10(12)14-4)8(2)7-13-3/h5,8-9,11H,1,6-7H2,2-4H3
InChIKeyVCIOQPOIDJJWRA-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.59
Rot. Bonds7

About methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate

methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate (PubChem CID 116502078) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
PubChem CID116502078
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namemethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
SMILESC=CCNC(C(=O)OC)C(C)COC
InChIInChI=1S/C10H19NO3/c1-5-6-11-9(10(12)14-4)8(2)7-13-3/h5,8-9,11H,1,6-7H2,2-4H3
InChIKeyVCIOQPOIDJJWRA-UHFFFAOYSA-N
XLogP0.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate (CID 116502078) is methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate is C=CCNC(C(=O)OC)C(C)COC.
What is the InChIKey of methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
The InChIKey is VCIOQPOIDJJWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-5-6-11-9(10(12)14-4)8(2)7-13-3/h5,8-9,11H,1,6-7H2,2-4H3.
What are the key properties of methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate?
methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate has a molecular weight of 201.27 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate is sourced from PubChem (CID 116502078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).