prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate

C12H21NO3 — CID 78838677

IUPACprop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate
SMILESC=CCOC(=O)CCCNC(=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-9-16-10(14)7-6-8-13-11(15)12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)
InChIKeyOTNRPJZRDSTLLP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds6

About prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate

prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate (PubChem CID 78838677) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate
PubChem CID78838677
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameprop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate
SMILESC=CCOC(=O)CCCNC(=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-9-16-10(14)7-6-8-13-11(15)12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15)
InChIKeyOTNRPJZRDSTLLP-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
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

prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
N-[4-[(1-amino-2-methylpropan-2-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
CID 119523411
prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 12006460
methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
CID 43422536
prop-2-enyl 4-hydroxybutanoate
CID 11367059
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl 6-formamidohexanoate
CID 12006461
2,2-dimethyl-N-[4-[2-(2-methylprop-2-enoxy)ethylamino]-4-oxobutyl]propanamide
CID 115699624
N-[4-(dimethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 60718041
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
N-(2-but-3-enoxyethyl)-2,2-dimethylpropanamide
CID 103855692

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate?
The IUPAC name of prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate (CID 78838677) is prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate.
What is the SMILES notation for prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate?
The canonical SMILES for prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate is C=CCOC(=O)CCCNC(=O)C(C)(C)C.
What is the InChIKey of prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate?
The InChIKey is OTNRPJZRDSTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-9-16-10(14)7-6-8-13-11(15)12(2,3)4/h5H,1,6-9H2,2-4H3,(H,13,15).
What are the key properties of prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate?
prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate is sourced from PubChem (CID 78838677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).