(2-methylpropanoylamino) prop-2-enoate

C7H11NO3 — CID 176734642

IUPAC(2-methylpropanoylamino) prop-2-enoate
SMILESC=CC(=O)ONC(=O)C(C)C
InChIInChI=1S/C7H11NO3/c1-4-6(9)11-8-7(10)5(2)3/h4-5H,1H2,2-3H3,(H,8,10)
InChIKeyPWQKNHZQORWSDU-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.40
Rot. Bonds2

About (2-methylpropanoylamino) prop-2-enoate

(2-methylpropanoylamino) prop-2-enoate (PubChem CID 176734642) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2-methylpropanoylamino) prop-2-enoate.

Molecular Properties

Compound Name(2-methylpropanoylamino) prop-2-enoate
PubChem CID176734642
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2-methylpropanoylamino) prop-2-enoate
SMILESC=CC(=O)ONC(=O)C(C)C
InChIInChI=1S/C7H11NO3/c1-4-6(9)11-8-7(10)5(2)3/h4-5H,1H2,2-3H3,(H,8,10)
InChIKeyPWQKNHZQORWSDU-UHFFFAOYSA-N
XLogP0.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
N-ethenoxy-2-methylpropanamide
CID 174437666
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
N-propan-2-ylpropan-2-amine;propyl prop-2-enoate
CID 175325942
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
1-(carbamoylamino)ethyl prop-2-enoate
CID 22146186
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
ethane-1,1,2-triol;methyl prop-2-enoate
CID 161139379

Frequently Asked Questions

What is the IUPAC name of (2-methylpropanoylamino) prop-2-enoate?
The IUPAC name of (2-methylpropanoylamino) prop-2-enoate (CID 176734642) is (2-methylpropanoylamino) prop-2-enoate.
What is the SMILES notation for (2-methylpropanoylamino) prop-2-enoate?
The canonical SMILES for (2-methylpropanoylamino) prop-2-enoate is C=CC(=O)ONC(=O)C(C)C.
What is the InChIKey of (2-methylpropanoylamino) prop-2-enoate?
The InChIKey is PWQKNHZQORWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-6(9)11-8-7(10)5(2)3/h4-5H,1H2,2-3H3,(H,8,10).
What are the key properties of (2-methylpropanoylamino) prop-2-enoate?
(2-methylpropanoylamino) prop-2-enoate has a molecular weight of 157.17 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropanoylamino) prop-2-enoate is sourced from PubChem (CID 176734642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).