propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate

C12H21NO3 — CID 84572941

IUPACpropan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate
SMILESC=CCN(C(C)=O)C(CC)C(=O)OC(C)C
InChIInChI=1S/C12H21NO3/c1-6-8-13(10(5)14)11(7-2)12(15)16-9(3)4/h6,9,11H,1,7-8H2,2-5H3
InChIKeySCUHWPJJWKECSM-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds6

About propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate

propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate (PubChem CID 84572941) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate
PubChem CID84572941
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namepropan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate
SMILESC=CCN(C(C)=O)C(CC)C(=O)OC(C)C
InChIInChI=1S/C12H21NO3/c1-6-8-13(10(5)14)11(7-2)12(15)16-9(3)4/h6,9,11H,1,7-8H2,2-5H3
InChIKeySCUHWPJJWKECSM-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-methyl-N-prop-2-enylcarbamate
CID 116657045
[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylcarbamic acid
CID 87757841
3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate
CID 84571241
propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
1-aminopropan-2-yl(prop-2-enyl)carbamic acid
CID 122620115
N-(1-oxo-1-phenylpropan-2-yl)-N-prop-2-enylacetamide
CID 84571475
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
propan-2-yl 2-[prop-2-enoyl(propyl)amino]propanoate
CID 134486326
3-methyl-1-propan-2-yl-1-prop-2-enylurea
CID 115588417
1-propan-2-yl-1-prop-2-enyl-3-propylurea
CID 115585837
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate?
The IUPAC name of propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate (CID 84572941) is propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate.
What is the SMILES notation for propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate?
The canonical SMILES for propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate is C=CCN(C(C)=O)C(CC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate?
The InChIKey is SCUHWPJJWKECSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-8-13(10(5)14)11(7-2)12(15)16-9(3)4/h6,9,11H,1,7-8H2,2-5H3.
What are the key properties of propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate?
propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate is sourced from PubChem (CID 84572941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).