tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate

C14H25NO4 — CID 114264028

IUPACtert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate
SMILESC=CCOC(C)CNC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-9-18-11(2)10-15-12(16)7-8-13(17)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3,(H,15,16)
InChIKeyNQMOXWJOTHQVKT-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.82
Rot. Bonds8

About tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate

tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate (PubChem CID 114264028) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate
PubChem CID114264028
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate
SMILESC=CCOC(C)CNC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-9-18-11(2)10-15-12(16)7-8-13(17)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3,(H,15,16)
InChIKeyNQMOXWJOTHQVKT-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
tert-butyl 4-(ethylamino)-4-oxobutanoate
CID 106706793
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106707309
tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
hydroxy-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]-oxophosphanium
CID 71368925
4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid
CID 114265027
[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
CID 11097680
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate?
The IUPAC name of tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate (CID 114264028) is tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate is C=CCOC(C)CNC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate?
The InChIKey is NQMOXWJOTHQVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-9-18-11(2)10-15-12(16)7-8-13(17)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3,(H,15,16).
What are the key properties of tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate?
tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate has a molecular weight of 271.36 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate is sourced from PubChem (CID 114264028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).