methyl 4-bromopiperidine-1-carboxylate

C7H12BrNO2 — CID 174906499

IUPACmethyl 4-bromopiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Br)CC1
InChIInChI=1S/C7H12BrNO2/c1-11-7(10)9-4-2-6(8)3-5-9/h6H,2-5H2,1H3
InChIKeySBRAYOZIMBNTTN-UHFFFAOYSA-N
MW222.08 g/mol
LogP1.61
Rot. Bonds

About methyl 4-bromopiperidine-1-carboxylate

methyl 4-bromopiperidine-1-carboxylate (PubChem CID 174906499) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is methyl 4-bromopiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromopiperidine-1-carboxylate
PubChem CID174906499
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Namemethyl 4-bromopiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Br)CC1
InChIInChI=1S/C7H12BrNO2/c1-11-7(10)9-4-2-6(8)3-5-9/h6H,2-5H2,1H3
InChIKeySBRAYOZIMBNTTN-UHFFFAOYSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 123981313
CID 123981313
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
ethane;methyl 4-propan-2-ylpiperidine-1-carboxylate
CID 143709693
methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
methyl 4-methylazocane-1-carboxylate
CID 91583832
methyl 4-(2-aminoacetyl)piperidine-1-carboxylate
CID 115006817
methyl 4-methylpiperidine-1-carboxylate;4-methyloxane
CID 90741122
ethane;methyl 4-propylpiperidine-1-carboxylate
CID 145047424
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromopiperidine-1-carboxylate?
The IUPAC name of methyl 4-bromopiperidine-1-carboxylate (CID 174906499) is methyl 4-bromopiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-bromopiperidine-1-carboxylate?
The canonical SMILES for methyl 4-bromopiperidine-1-carboxylate is COC(=O)N1CCC(Br)CC1.
What is the InChIKey of methyl 4-bromopiperidine-1-carboxylate?
The InChIKey is SBRAYOZIMBNTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c1-11-7(10)9-4-2-6(8)3-5-9/h6H,2-5H2,1H3.
What are the key properties of methyl 4-bromopiperidine-1-carboxylate?
methyl 4-bromopiperidine-1-carboxylate has a molecular weight of 222.08 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromopiperidine-1-carboxylate is sourced from PubChem (CID 174906499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).