methyl 3-methyl-2-(prop-2-enoylamino)pentanoate

C10H17NO3 — CID 43701424

IUPACmethyl 3-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C10H17NO3/c1-5-7(3)9(10(13)14-4)11-8(12)6-2/h6-7,9H,2,5H2,1,3-4H3,(H,11,12)
InChIKeyPYBITEMSSHLWTO-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds5

About methyl 3-methyl-2-(prop-2-enoylamino)pentanoate

methyl 3-methyl-2-(prop-2-enoylamino)pentanoate (PubChem CID 43701424) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 3-methyl-2-(prop-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(prop-2-enoylamino)pentanoate
PubChem CID43701424
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 3-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C10H17NO3/c1-5-7(3)9(10(13)14-4)11-8(12)6-2/h6-7,9H,2,5H2,1,3-4H3,(H,11,12)
InChIKeyPYBITEMSSHLWTO-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 methyl 3-methyl-2-(prop-2-enoylamino)pentanoate?
The IUPAC name of methyl 3-methyl-2-(prop-2-enoylamino)pentanoate (CID 43701424) is methyl 3-methyl-2-(prop-2-enoylamino)pentanoate.
What is the SMILES notation for methyl 3-methyl-2-(prop-2-enoylamino)pentanoate?
The canonical SMILES for methyl 3-methyl-2-(prop-2-enoylamino)pentanoate is C=CC(=O)NC(C(=O)OC)C(C)CC.
What is the InChIKey of methyl 3-methyl-2-(prop-2-enoylamino)pentanoate?
The InChIKey is PYBITEMSSHLWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-7(3)9(10(13)14-4)11-8(12)6-2/h6-7,9H,2,5H2,1,3-4H3,(H,11,12).
What are the key properties of methyl 3-methyl-2-(prop-2-enoylamino)pentanoate?
methyl 3-methyl-2-(prop-2-enoylamino)pentanoate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(prop-2-enoylamino)pentanoate is sourced from PubChem (CID 43701424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).