methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate

C11H18BrNO3 — CID 104701650

IUPACmethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
SMILESCOC(=O)NC1CCCCCC1C(=O)CBr
InChIInChI=1S/C11H18BrNO3/c1-16-11(15)13-9-6-4-2-3-5-8(9)10(14)7-12/h8-9H,2-7H2,1H3,(H,13,15)
InChIKeyZQZBWWDORUBQCS-UHFFFAOYSA-N
MW292.17 g/mol
LogP2.26
Rot. Bonds3

About methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate

methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate (PubChem CID 104701650) has the molecular formula C11H18BrNO3 and a molecular weight of 292.17 g/mol. Its IUPAC name is methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
PubChem CID104701650
Molecular FormulaC11H18BrNO3
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Namemethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
SMILESCOC(=O)NC1CCCCCC1C(=O)CBr
InChIInChI=1S/C11H18BrNO3/c1-16-11(15)13-9-6-4-2-3-5-8(9)10(14)7-12/h8-9H,2-7H2,1H3,(H,13,15)
InChIKeyZQZBWWDORUBQCS-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400
ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
CID 104701654
methyl N-[(1R,2R)-2-propanoylcyclohexyl]carbamate
CID 67724946
methyl N-[(2R)-2-propanoylcyclohexyl]carbamate
CID 122592104
N-[2-(2-bromoacetyl)cyclohexyl]acetamide
CID 104701398
2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 64817772
trans-(1R,2R)-2-(methoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 59166337
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate
CID 134934490
methyl N-(2-methylcyclohexyl)carbamate
CID 58423091
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
The IUPAC name of methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate (CID 104701650) is methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate.
What is the SMILES notation for methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
The canonical SMILES for methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate is COC(=O)NC1CCCCCC1C(=O)CBr.
What is the InChIKey of methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
The InChIKey is ZQZBWWDORUBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3/c1-16-11(15)13-9-6-4-2-3-5-8(9)10(14)7-12/h8-9H,2-7H2,1H3,(H,13,15).
What are the key properties of methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate has a molecular weight of 292.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate is sourced from PubChem (CID 104701650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).