methylaminomethyl oxane-4-carboxylate;hydrobromide

C8H16BrNO3 — CID 175162839

IUPACmethylaminomethyl oxane-4-carboxylate;hydrobromide
SMILESBr.CNCOC(=O)C1CCOCC1
InChIInChI=1S/C8H15NO3.BrH/c1-9-6-12-8(10)7-2-4-11-5-3-7;/h7,9H,2-6H2,1H3;1H
InChIKeyPLKSBCRYSHKBNC-UHFFFAOYSA-N
MW254.12 g/mol
LogP0.71
Rot. Bonds3

About methylaminomethyl oxane-4-carboxylate;hydrobromide

methylaminomethyl oxane-4-carboxylate;hydrobromide (PubChem CID 175162839) has the molecular formula C8H16BrNO3 and a molecular weight of 254.12 g/mol. Its IUPAC name is methylaminomethyl oxane-4-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethylaminomethyl oxane-4-carboxylate;hydrobromide
PubChem CID175162839
Molecular FormulaC8H16BrNO3
Molecular Weight254.12 g/mol
Exact Mass253.03
IUPAC Namemethylaminomethyl oxane-4-carboxylate;hydrobromide
SMILESBr.CNCOC(=O)C1CCOCC1
InChIInChI=1S/C8H15NO3.BrH/c1-9-6-12-8(10)7-2-4-11-5-3-7;/h7,9H,2-6H2,1H3;1H
InChIKeyPLKSBCRYSHKBNC-UHFFFAOYSA-N
XLogP0.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanylethyl oxane-4-carboxylate
CID 78832546
oxan-4-ylmethyl oxane-4-carboxylate
CID 67654592
amino oxane-4-carboxylate;hydrochloride
CID 75493001
ethyl 4-(oxan-4-ylamino)cyclohexane-1-carboxylate
CID 54866933
ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate
CID 86601879
cyclopropyl oxane-4-carboxylate
CID 23131614
methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde
CID 158391626
oxane-4-carboxamide
CID 13197203
(prop-2-enylamino) oxane-4-carboxylate
CID 76854059
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
N-methyl-2-(oxan-4-yl)prop-2-enamide
CID 165147105
2-ethoxy-1-(oxan-4-yl)propan-1-one
CID 64539233

Frequently Asked Questions

What is the IUPAC name of methylaminomethyl oxane-4-carboxylate;hydrobromide?
The IUPAC name of methylaminomethyl oxane-4-carboxylate;hydrobromide (CID 175162839) is methylaminomethyl oxane-4-carboxylate;hydrobromide.
What is the SMILES notation for methylaminomethyl oxane-4-carboxylate;hydrobromide?
The canonical SMILES for methylaminomethyl oxane-4-carboxylate;hydrobromide is Br.CNCOC(=O)C1CCOCC1.
What is the InChIKey of methylaminomethyl oxane-4-carboxylate;hydrobromide?
The InChIKey is PLKSBCRYSHKBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3.BrH/c1-9-6-12-8(10)7-2-4-11-5-3-7;/h7,9H,2-6H2,1H3;1H.
What are the key properties of methylaminomethyl oxane-4-carboxylate;hydrobromide?
methylaminomethyl oxane-4-carboxylate;hydrobromide has a molecular weight of 254.12 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylaminomethyl oxane-4-carboxylate;hydrobromide is sourced from PubChem (CID 175162839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).