methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate

C14H24BrNO3 — CID 65004644

IUPACmethyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC2(CBr)CCOCC2)CC1
InChIInChI=1S/C14H24BrNO3/c1-18-13(17)12-2-6-16(7-3-12)11-14(10-15)4-8-19-9-5-14/h12H,2-11H2,1H3
InChIKeyRZWQHMODGKQDRS-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.06
Rot. Bonds4

About methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate

methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 65004644) has the molecular formula C14H24BrNO3 and a molecular weight of 334.25 g/mol. Its IUPAC name is methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate
PubChem CID65004644
Molecular FormulaC14H24BrNO3
Molecular Weight334.25 g/mol
Exact Mass333.09
IUPAC Namemethyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC2(CBr)CCOCC2)CC1
InChIInChI=1S/C14H24BrNO3/c1-18-13(17)12-2-6-16(7-3-12)11-14(10-15)4-8-19-9-5-14/h12H,2-11H2,1H3
InChIKeyRZWQHMODGKQDRS-UHFFFAOYSA-N
XLogP2.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 1-[(4-hydroxyoxan-4-yl)methyl]pyrrolidine-3-carboxylate
CID 144839973
[1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidin-4-yl]methanol
CID 65004548
ethyl 1-[[1-(bromomethyl)cyclobutyl]methyl]piperidine-4-carboxylate
CID 65009031
1-[1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 65004912
methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
CID 78957764
[4-[(4-methoxypiperidin-1-yl)methyl]oxan-4-yl]methanol
CID 62391544
4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
CID 65004698
[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]oxan-4-yl]methanol
CID 63971822
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
CID 65004814
[4-[(4-methylpiperidin-1-yl)methyl]oxan-4-yl]methanol
CID 62391366
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-3-carboxylate
CID 112730542
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-methoxy-3-methylpiperidine
CID 107394406

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate (CID 65004644) is methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC2(CBr)CCOCC2)CC1.
What is the InChIKey of methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is RZWQHMODGKQDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO3/c1-18-13(17)12-2-6-16(7-3-12)11-14(10-15)4-8-19-9-5-14/h12H,2-11H2,1H3.
What are the key properties of methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 334.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 65004644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).