tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate

C12H21NO3 — CID 11746358

IUPACtert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-13-11(15)9(2)8-10(14)16-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyWPKDWUXNGVCJPO-VIFPVBQESA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds5

About tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate

tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate (PubChem CID 11746358) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
PubChem CID11746358
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-13-11(15)9(2)8-10(14)16-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1
InChIKeyWPKDWUXNGVCJPO-VIFPVBQESA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 10610298
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
(2S)-2-chloro-N-prop-2-enylpropanamide
CID 14203945
tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide
CID 162157432
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide
CID 90762380
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate (CID 11746358) is tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate is C=CCNC(=O)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
The InChIKey is WPKDWUXNGVCJPO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-13-11(15)9(2)8-10(14)16-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,15)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate is sourced from PubChem (CID 11746358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).