benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate

C16H20BrNO3 — CID 104701403

IUPACbenzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
SMILESO=C(NC1CCCCC1C(=O)CBr)OCc1ccccc1
InChIInChI=1S/C16H20BrNO3/c17-10-15(19)13-8-4-5-9-14(13)18-16(20)21-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,18,20)
InChIKeyBXDKATHESRVFAE-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.44
Rot. Bonds5

About benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate

benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate (PubChem CID 104701403) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
PubChem CID104701403
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namebenzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
SMILESO=C(NC1CCCCC1C(=O)CBr)OCc1ccccc1
InChIInChI=1S/C16H20BrNO3/c17-10-15(19)13-8-4-5-9-14(13)18-16(20)21-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,18,20)
InChIKeyBXDKATHESRVFAE-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.44
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

benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate
CID 104701494
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
CID 104701654
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate (CID 104701403) is benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate is O=C(NC1CCCCC1C(=O)CBr)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
The InChIKey is BXDKATHESRVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-10-15(19)13-8-4-5-9-14(13)18-16(20)21-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,18,20).
What are the key properties of benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate has a molecular weight of 354.24 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate is sourced from PubChem (CID 104701403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).