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

C12H20BrNO3 — CID 104701654

IUPACethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
SMILESCCOC(=O)NC1CCCCCC1C(=O)CBr
InChIInChI=1S/C12H20BrNO3/c1-2-17-12(16)14-10-7-5-3-4-6-9(10)11(15)8-13/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyKPIHIVZWPWZITD-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.65
Rot. Bonds4

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

ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate (PubChem CID 104701654) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
PubChem CID104701654
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Nameethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
SMILESCCOC(=O)NC1CCCCCC1C(=O)CBr
InChIInChI=1S/C12H20BrNO3/c1-2-17-12(16)14-10-7-5-3-4-6-9(10)11(15)8-13/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyKPIHIVZWPWZITD-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.65
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

methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
CID 104701650
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400
N-[2-(2-bromoacetyl)cyclohexyl]acetamide
CID 104701398
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
methyl N-[(1R,2R)-2-propanoylcyclohexyl]carbamate
CID 67724946
methyl N-[(2R)-2-propanoylcyclohexyl]carbamate
CID 122592104
ethyl N-(2-aminocyclopentyl)carbamate
CID 63251751
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
ethyl N-[2-(2,2-dimethylpropyl)cyclopentyl]carbamate
CID 162221726
2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 93494508
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
The IUPAC name of ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate (CID 104701654) is ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
The canonical SMILES for ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate is CCOC(=O)NC1CCCCCC1C(=O)CBr.
What is the InChIKey of ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
The InChIKey is KPIHIVZWPWZITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-2-17-12(16)14-10-7-5-3-4-6-9(10)11(15)8-13/h9-10H,2-8H2,1H3,(H,14,16).
What are the key properties of ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate?
ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate has a molecular weight of 306.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate is sourced from PubChem (CID 104701654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).