2-methylpropyl 3-(prop-2-enoylamino)propanoate

C10H17NO3 — CID 91692684

IUPAC2-methylpropyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCC(C)C
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-6-5-10(13)14-7-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyAJCDVZHADBTWCQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds6

About 2-methylpropyl 3-(prop-2-enoylamino)propanoate

2-methylpropyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91692684) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-methylpropyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(prop-2-enoylamino)propanoate
PubChem CID91692684
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-methylpropyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCC(C)C
InChIInChI=1S/C10H17NO3/c1-4-9(12)11-6-5-10(13)14-7-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyAJCDVZHADBTWCQ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of 2-methylpropyl 3-(prop-2-enoylamino)propanoate (CID 91692684) is 2-methylpropyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for 2-methylpropyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is AJCDVZHADBTWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-9(12)11-6-5-10(13)14-7-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 2-methylpropyl 3-(prop-2-enoylamino)propanoate?
2-methylpropyl 3-(prop-2-enoylamino)propanoate 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 2-methylpropyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91692684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).