methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate

C11H19NO4 — CID 114950240

IUPACmethyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H19NO4/c1-12(6-3-10(13)15-2)9-11(14)4-7-16-8-5-11/h3,6,14H,4-5,7-9H2,1-2H3/b6-3+
InChIKeyGFLGXFJNOJIZCH-ZZXKWVIFSA-N
MW229.28 g/mol
LogP0.15
Rot. Bonds4

About methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate

methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate (PubChem CID 114950240) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate
PubChem CID114950240
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H19NO4/c1-12(6-3-10(13)15-2)9-11(14)4-7-16-8-5-11/h3,6,14H,4-5,7-9H2,1-2H3/b6-3+
InChIKeyGFLGXFJNOJIZCH-ZZXKWVIFSA-N
XLogP0.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl(propyl)amino]prop-2-enoate
CID 79889861
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate
CID 114950227
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
methyl 2-(3-hydroxyoxolan-3-yl)acetate
CID 115012540
N-ethyl-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]acetamide
CID 115749275
ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
CID 114951174
4-[[2,2-dimethoxyethyl(methyl)amino]methyl]oxan-4-ol
CID 114950482
3-[ethyl-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]propanoic acid
CID 114950898
4-[[(1-hydroxycyclohexyl)methyl-methylamino]methyl]oxan-4-ol
CID 114951907
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate (CID 114950240) is methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate is COC(=O)/C=C/N(C)CC1(O)CCOCC1.
What is the InChIKey of methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate?
The InChIKey is GFLGXFJNOJIZCH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H19NO4/c1-12(6-3-10(13)15-2)9-11(14)4-7-16-8-5-11/h3,6,14H,4-5,7-9H2,1-2H3/b6-3+.
What are the key properties of methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate?
methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]prop-2-enoate is sourced from PubChem (CID 114950240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).