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

C11H19NO3 — CID 141201147

IUPAC(1-amino-1-oxooctan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCCC)C(N)=O
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-8-9(11(12)14)15-10(13)4-2/h4,9H,2-3,5-8H2,1H3,(H2,12,14)
InChIKeyNLHAHZUZJMGHDA-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.54
Rot. Bonds8

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

(1-amino-1-oxooctan-2-yl) prop-2-enoate (PubChem CID 141201147) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (1-amino-1-oxooctan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-amino-1-oxooctan-2-yl) prop-2-enoate
PubChem CID141201147
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(1-amino-1-oxooctan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCCC)C(N)=O
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-8-9(11(12)14)15-10(13)4-2/h4,9H,2-3,5-8H2,1H3,(H2,12,14)
InChIKeyNLHAHZUZJMGHDA-UHFFFAOYSA-N
XLogP1.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.54
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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Related Compounds

9,10-Diacryloxystear amide
CID 129728134
(8-Amino-8-oxooctyl) prop-2-enoate
CID 57088953
Methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate
CID 87246214
2-Prop-2-enoxydecanamide
CID 88244979
(7-Amino-7-oxoheptan-2-yl) prop-2-enoate
CID 88256733
(1-Amino-1-oxopentan-2-yl) prop-2-enoate
CID 88786608
(9-Amino-9-oxononyl) prop-2-enoate
CID 142713630
(7-Amino-7-oxoheptyl) prop-2-enoate
CID 145506820
(1-Amino-1-oxoheptan-2-yl) prop-2-enoate
CID 150774699
(1-Amino-1-oxohexan-2-yl) prop-2-enoate
CID 151029607
[1-(Tert-butylamino)-1-oxooctan-2-yl] prop-2-enoate
CID 102530712

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxooctan-2-yl) prop-2-enoate?
The IUPAC name of (1-amino-1-oxooctan-2-yl) prop-2-enoate (CID 141201147) is (1-amino-1-oxooctan-2-yl) prop-2-enoate.
What is the SMILES notation for (1-amino-1-oxooctan-2-yl) prop-2-enoate?
The canonical SMILES for (1-amino-1-oxooctan-2-yl) prop-2-enoate is C=CC(=O)OC(CCCCCC)C(N)=O.
What is the InChIKey of (1-amino-1-oxooctan-2-yl) prop-2-enoate?
The InChIKey is NLHAHZUZJMGHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-6-7-8-9(11(12)14)15-10(13)4-2/h4,9H,2-3,5-8H2,1H3,(H2,12,14).
What are the key properties of (1-amino-1-oxooctan-2-yl) prop-2-enoate?
(1-amino-1-oxooctan-2-yl) prop-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxooctan-2-yl) prop-2-enoate is sourced from PubChem (CID 141201147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).