butyl 2-(prop-2-enylamino)acetate

C9H17NO2 — CID 19076148

IUPACbutyl 2-(prop-2-enylamino)acetate
SMILESC=CCNCC(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-3-5-7-12-9(11)8-10-6-4-2/h4,10H,2-3,5-8H2,1H3
InChIKeyQXCWJEUMASQUMO-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.11
Rot. Bonds7

About butyl 2-(prop-2-enylamino)acetate

butyl 2-(prop-2-enylamino)acetate (PubChem CID 19076148) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is butyl 2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Namebutyl 2-(prop-2-enylamino)acetate
PubChem CID19076148
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namebutyl 2-(prop-2-enylamino)acetate
SMILESC=CCNCC(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-3-5-7-12-9(11)8-10-6-4-2/h4,10H,2-3,5-8H2,1H3
InChIKeyQXCWJEUMASQUMO-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-Di-2-propen-1-ylglycine ethyl ester
CID 17541
N-2-Propen-1-ylglycine ethyl ester
CID 10975597
Tert-butyl 2-[(prop-2-en-1-yl)amino]acetate
CID 19959470
Methyl 2-[(prop-2-en-1-yl)amino]acetate
CID 13454969
ethyl N-(2,7-octadienyl)glycinate
CID 85906188
Prop-2-enyl 2-(ethylamino)acetate
CID 4577937
Ethyl 2-(pent-4-enylamino)acetate
CID 10878349
2-Methyl-N-(2-propenyl)alanine methyl ester
CID 12096492
Ethyl 2-(prop-2-enylamino)propanoate
CID 13326681
ethyl 2-[[(E)-but-2-enyl]amino]acetate
CID 13326685
N-[bis(diallylamino)phosphinothioylmethyl]glycine, ethyl ester
CID 13826491
Methyl 2-[(E)-2-butenylamino]acetate
CID 15337836

Frequently Asked Questions

What is the IUPAC name of butyl 2-(prop-2-enylamino)acetate?
The IUPAC name of butyl 2-(prop-2-enylamino)acetate (CID 19076148) is butyl 2-(prop-2-enylamino)acetate.
What is the SMILES notation for butyl 2-(prop-2-enylamino)acetate?
The canonical SMILES for butyl 2-(prop-2-enylamino)acetate is C=CCNCC(=O)OCCCC.
What is the InChIKey of butyl 2-(prop-2-enylamino)acetate?
The InChIKey is QXCWJEUMASQUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-7-12-9(11)8-10-6-4-2/h4,10H,2-3,5-8H2,1H3.
What are the key properties of butyl 2-(prop-2-enylamino)acetate?
butyl 2-(prop-2-enylamino)acetate has a molecular weight of 171.24 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(prop-2-enylamino)acetate is sourced from PubChem (CID 19076148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).