[1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate

C10H17NO3 — CID 54253301

IUPAC[1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)C(=O)NCCCC
InChIInChI=1S/C10H17NO3/c1-4-6-7-11-10(13)8(3)14-9(12)5-2/h5,8H,2,4,6-7H2,1,3H3,(H,11,13)
InChIKeyQYGUBTSJCJRZPV-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds6

About [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate

[1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate (PubChem CID 54253301) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate
PubChem CID54253301
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)C(=O)NCCCC
InChIInChI=1S/C10H17NO3/c1-4-6-7-11-10(13)8(3)14-9(12)5-2/h5,8H,2,4,6-7H2,1,3H3,(H,11,13)
InChIKeyQYGUBTSJCJRZPV-UHFFFAOYSA-N
XLogP1.02
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 ≤ 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 [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate?
The IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate (CID 54253301) is [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate is C=CC(=O)OC(C)C(=O)NCCCC.
What is the InChIKey of [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate?
The InChIKey is QYGUBTSJCJRZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-6-7-11-10(13)8(3)14-9(12)5-2/h5,8H,2,4,6-7H2,1,3H3,(H,11,13).
What are the key properties of [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate?
[1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butylamino)-1-oxopropan-2-yl] prop-2-enoate is sourced from PubChem (CID 54253301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).