3-(prop-2-enoylamino)propyl 2-methylpropanoate

C10H17NO3 — CID 147188833

IUPAC3-(prop-2-enoylamino)propyl 2-methylpropanoate
SMILESC=CC(=O)NCCCOC(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-6-5-7-14-10(13)8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyCBAOJIAXIWHTOY-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds6

About 3-(prop-2-enoylamino)propyl 2-methylpropanoate

3-(prop-2-enoylamino)propyl 2-methylpropanoate (PubChem CID 147188833) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)propyl 2-methylpropanoate.

Molecular Properties

Compound Name3-(prop-2-enoylamino)propyl 2-methylpropanoate
PubChem CID147188833
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-(prop-2-enoylamino)propyl 2-methylpropanoate
SMILESC=CC(=O)NCCCOC(=O)C(C)C
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-6-5-7-14-10(13)8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyCBAOJIAXIWHTOY-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(prop-2-enoylamino)hexyl 2-methylpropanoate
CID 59532953
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
2-(prop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87097476
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
butyl 4-(prop-2-enoylamino)butanoate
CID 170269473
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
4-propan-2-yloxy-N-[4-(prop-2-enoylamino)butyl]butanamide
CID 88906866

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)propyl 2-methylpropanoate?
The IUPAC name of 3-(prop-2-enoylamino)propyl 2-methylpropanoate (CID 147188833) is 3-(prop-2-enoylamino)propyl 2-methylpropanoate.
What is the SMILES notation for 3-(prop-2-enoylamino)propyl 2-methylpropanoate?
The canonical SMILES for 3-(prop-2-enoylamino)propyl 2-methylpropanoate is C=CC(=O)NCCCOC(=O)C(C)C.
What is the InChIKey of 3-(prop-2-enoylamino)propyl 2-methylpropanoate?
The InChIKey is CBAOJIAXIWHTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-9(12)11-6-5-7-14-10(13)8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 3-(prop-2-enoylamino)propyl 2-methylpropanoate?
3-(prop-2-enoylamino)propyl 2-methylpropanoate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)propyl 2-methylpropanoate is sourced from PubChem (CID 147188833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).