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

C13H23NO4 — CID 114950217

IUPACethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate
SMILESC=C(CN(C)CC1(O)CCOCC1)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-18-12(15)11(2)9-14(3)10-13(16)5-7-17-8-6-13/h16H,2,4-10H2,1,3H3
InChIKeyMHNDYYVPSJMMJP-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.58
Rot. Bonds6

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

ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate (PubChem CID 114950217) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate
PubChem CID114950217
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate
SMILESC=C(CN(C)CC1(O)CCOCC1)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-18-12(15)11(2)9-14(3)10-13(16)5-7-17-8-6-13/h16H,2,4-10H2,1,3H3
InChIKeyMHNDYYVPSJMMJP-UHFFFAOYSA-N
XLogP0.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.58
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

ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
CID 114951174
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
4-[[2-(aminomethyl)prop-2-enyl-methylamino]methyl]oxan-4-ol
CID 103071417
N-ethyl-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]acetamide
CID 115749275
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
ethyl 3-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanoate
CID 114950204
N-(2-cyanoethyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-methylacetamide
CID 114949349
methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate
CID 114950227
4-[[(1-hydroxycyclohexyl)methyl-methylamino]methyl]oxan-4-ol
CID 114951907
1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
CID 114950501
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
4-[[[4-(aminomethyl)oxan-4-yl]methyl-methylamino]methyl]oxan-4-ol
CID 114953654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate (CID 114950217) is ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate is C=C(CN(C)CC1(O)CCOCC1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate?
The InChIKey is MHNDYYVPSJMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-18-12(15)11(2)9-14(3)10-13(16)5-7-17-8-6-13/h16H,2,4-10H2,1,3H3.
What are the key properties of ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate?
ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]prop-2-enoate is sourced from PubChem (CID 114950217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).