tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate

C12H23NO2 — CID 134883962

IUPACtert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-7-8-13-10(3)9(2)11(14)15-12(4,5)6/h7,9-10,13H,1,8H2,2-6H3
InChIKeyZTAAQBZZMZCPMK-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate

tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate (PubChem CID 134883962) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
PubChem CID134883962
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-7-8-13-10(3)9(2)11(14)15-12(4,5)6/h7,9-10,13H,1,8H2,2-6H3
InChIKeyZTAAQBZZMZCPMK-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[(2S)-1-oxopropan-2-yl]amino]-2-(prop-2-enylamino)acetate
CID 58843355
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
tert-butyl 2-(2-methylpropylamino)propanoate
CID 64688335
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
tert-butyl 2-(2-aminoethylamino)propanoate
CID 66338502
tert-butyl 2-[(2-hydroxy-2-methylpropyl)amino]propanoate
CID 66337597
tert-butyl N-(prop-2-enylamino)carbamate
CID 11240753
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
tert-butyl 2-(2,2,3-trimethylbutylamino)propanoate
CID 102670947
tert-butyl 2-[[2-(methylamino)-2-oxoethyl]amino]propanoate
CID 64687542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate?
The IUPAC name of tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate (CID 134883962) is tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate?
The canonical SMILES for tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate is C=CCNC(C)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate?
The InChIKey is ZTAAQBZZMZCPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-7-8-13-10(3)9(2)11(14)15-12(4,5)6/h7,9-10,13H,1,8H2,2-6H3.
What are the key properties of tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate?
tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate has a molecular weight of 213.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 134883962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).