[3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C14H25NO5 — CID 139382686

IUPAC[3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)NC(C)CC
InChIInChI=1S/C14H25NO5/c1-6-10(4)15-11(5)14(18)20-8-12(16)7-19-13(17)9(2)3/h10-12,15-16H,2,6-8H2,1,3-5H3
InChIKeyAIIKNOKVSQPQKJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.79
Rot. Bonds9

About [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 139382686) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID139382686
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name[3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)NC(C)CC
InChIInChI=1S/C14H25NO5/c1-6-10(4)15-11(5)14(18)20-8-12(16)7-19-13(17)9(2)3/h10-12,15-16H,2,6-8H2,1,3-5H3
InChIKeyAIIKNOKVSQPQKJ-UHFFFAOYSA-N
XLogP0.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690

Frequently Asked Questions

What is the IUPAC name of [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 139382686) is [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)NC(C)CC.
What is the InChIKey of [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is AIIKNOKVSQPQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-6-10(4)15-11(5)14(18)20-8-12(16)7-19-13(17)9(2)3/h10-12,15-16H,2,6-8H2,1,3-5H3.
What are the key properties of [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139382686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).