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

C9H17NO2 — CID 163728905

IUPACmethyl 3-methyl-4-(prop-2-enylamino)butanoate
SMILESC=CCNCC(C)CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-10-7-8(2)6-9(11)12-3/h4,8,10H,1,5-7H2,2-3H3
InChIKeyKXXMQBYOGXQTLA-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.96
Rot. Bonds6

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

methyl 3-methyl-4-(prop-2-enylamino)butanoate (PubChem CID 163728905) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-methyl-4-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(prop-2-enylamino)butanoate
PubChem CID163728905
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-methyl-4-(prop-2-enylamino)butanoate
SMILESC=CCNCC(C)CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-5-10-7-8(2)6-9(11)12-3/h4,8,10H,1,5-7H2,2-3H3
InChIKeyKXXMQBYOGXQTLA-UHFFFAOYSA-N
XLogP0.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 3-methyl-4-(prop-2-enylamino)butanoate (CID 163728905) is methyl 3-methyl-4-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-4-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 3-methyl-4-(prop-2-enylamino)butanoate is C=CCNCC(C)CC(=O)OC.
What is the InChIKey of methyl 3-methyl-4-(prop-2-enylamino)butanoate?
The InChIKey is KXXMQBYOGXQTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-10-7-8(2)6-9(11)12-3/h4,8,10H,1,5-7H2,2-3H3.
What are the key properties of methyl 3-methyl-4-(prop-2-enylamino)butanoate?
methyl 3-methyl-4-(prop-2-enylamino)butanoate has a molecular weight of 171.24 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(prop-2-enylamino)butanoate is sourced from PubChem (CID 163728905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).