methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate

C11H20BrNO4 — CID 114950227

IUPACmethyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate
SMILESCOC(=O)C(Br)CN(C)CC1(O)CCOCC1
InChIInChI=1S/C11H20BrNO4/c1-13(7-9(12)10(14)16-2)8-11(15)3-5-17-6-4-11/h9,15H,3-8H2,1-2H3
InChIKeyGHGFEQNSKAPARZ-UHFFFAOYSA-N
MW310.19 g/mol
LogP0.40
Rot. Bonds5

About methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate

methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate (PubChem CID 114950227) has the molecular formula C11H20BrNO4 and a molecular weight of 310.19 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate
PubChem CID114950227
Molecular FormulaC11H20BrNO4
Molecular Weight310.19 g/mol
Exact Mass309.06
IUPAC Namemethyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate
SMILESCOC(=O)C(Br)CN(C)CC1(O)CCOCC1
InChIInChI=1S/C11H20BrNO4/c1-13(7-9(12)10(14)16-2)8-11(15)3-5-17-6-4-11/h9,15H,3-8H2,1-2H3
InChIKeyGHGFEQNSKAPARZ-UHFFFAOYSA-N
XLogP0.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,2-dimethoxyethyl(methyl)amino]methyl]oxan-4-ol
CID 114950482
4-[[methyl(2-methylpropyl)amino]methyl]oxan-4-ol
CID 115749283
methyl 3-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylpropanoate
CID 65213091
4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol
CID 114265312
4-[[(2-hydroxy-3-propan-2-yloxypropyl)-methylamino]methyl]oxan-4-ol
CID 114951900
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
N-ethyl-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]acetamide
CID 115749275
4-[[(1-hydroxycyclohexyl)methyl-methylamino]methyl]oxan-4-ol
CID 114951907
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114949096
4-[[2-(aminomethyl)prop-2-enyl-methylamino]methyl]oxan-4-ol
CID 103071417
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate (CID 114950227) is methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate is COC(=O)C(Br)CN(C)CC1(O)CCOCC1.
What is the InChIKey of methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate?
The InChIKey is GHGFEQNSKAPARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO4/c1-13(7-9(12)10(14)16-2)8-11(15)3-5-17-6-4-11/h9,15H,3-8H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate?
methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate has a molecular weight of 310.19 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 114950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).