[3-(butylamino)-3-oxopropyl] prop-2-enoate

C10H17NO3 — CID 19040249

IUPAC[3-(butylamino)-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NCCCC
InChIInChI=1S/C10H17NO3/c1-3-5-7-11-9(12)6-8-14-10(13)4-2/h4H,2-3,5-8H2,1H3,(H,11,12)
InChIKeyPZJLPGLBKRUQFL-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds7

About [3-(butylamino)-3-oxopropyl] prop-2-enoate

[3-(butylamino)-3-oxopropyl] prop-2-enoate (PubChem CID 19040249) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [3-(butylamino)-3-oxopropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(butylamino)-3-oxopropyl] prop-2-enoate
PubChem CID19040249
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[3-(butylamino)-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NCCCC
InChIInChI=1S/C10H17NO3/c1-3-5-7-11-9(12)6-8-14-10(13)4-2/h4H,2-3,5-8H2,1H3,(H,11,12)
InChIKeyPZJLPGLBKRUQFL-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-3-oxopropyl] prop-2-enoate?
The IUPAC name of [3-(butylamino)-3-oxopropyl] prop-2-enoate (CID 19040249) is [3-(butylamino)-3-oxopropyl] prop-2-enoate.
What is the SMILES notation for [3-(butylamino)-3-oxopropyl] prop-2-enoate?
The canonical SMILES for [3-(butylamino)-3-oxopropyl] prop-2-enoate is C=CC(=O)OCCC(=O)NCCCC.
What is the InChIKey of [3-(butylamino)-3-oxopropyl] prop-2-enoate?
The InChIKey is PZJLPGLBKRUQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-7-11-9(12)6-8-14-10(13)4-2/h4H,2-3,5-8H2,1H3,(H,11,12).
What are the key properties of [3-(butylamino)-3-oxopropyl] prop-2-enoate?
[3-(butylamino)-3-oxopropyl] prop-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butylamino)-3-oxopropyl] prop-2-enoate is sourced from PubChem (CID 19040249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).