(1-amino-1-oxopentan-2-yl) prop-2-enoate

C8H13NO3 — CID 88786608

IUPAC(1-amino-1-oxopentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)C(N)=O
InChIInChI=1S/C8H13NO3/c1-3-5-6(8(9)11)12-7(10)4-2/h4,6H,2-3,5H2,1H3,(H2,9,11)
InChIKeyVWVIKMUWTXGGBD-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.37
Rot. Bonds5

About (1-amino-1-oxopentan-2-yl) prop-2-enoate

(1-amino-1-oxopentan-2-yl) prop-2-enoate (PubChem CID 88786608) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1-amino-1-oxopentan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-amino-1-oxopentan-2-yl) prop-2-enoate
PubChem CID88786608
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1-amino-1-oxopentan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)C(N)=O
InChIInChI=1S/C8H13NO3/c1-3-5-6(8(9)11)12-7(10)4-2/h4,6H,2-3,5H2,1H3,(H2,9,11)
InChIKeyVWVIKMUWTXGGBD-UHFFFAOYSA-N
XLogP0.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.37
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 (1-amino-1-oxopentan-2-yl) prop-2-enoate?
The IUPAC name of (1-amino-1-oxopentan-2-yl) prop-2-enoate (CID 88786608) is (1-amino-1-oxopentan-2-yl) prop-2-enoate.
What is the SMILES notation for (1-amino-1-oxopentan-2-yl) prop-2-enoate?
The canonical SMILES for (1-amino-1-oxopentan-2-yl) prop-2-enoate is C=CC(=O)OC(CCC)C(N)=O.
What is the InChIKey of (1-amino-1-oxopentan-2-yl) prop-2-enoate?
The InChIKey is VWVIKMUWTXGGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-6(8(9)11)12-7(10)4-2/h4,6H,2-3,5H2,1H3,(H2,9,11).
What are the key properties of (1-amino-1-oxopentan-2-yl) prop-2-enoate?
(1-amino-1-oxopentan-2-yl) prop-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopentan-2-yl) prop-2-enoate is sourced from PubChem (CID 88786608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).