benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride

C14H19ClN2O2 — CID 54595568

IUPACbenzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
SMILESCl.NC12CCC(NC(=O)OCc3ccccc3)(C1)C2
InChIInChI=1S/C14H18N2O2.ClH/c15-13-6-7-14(9-13,10-13)16-12(17)18-8-11-4-2-1-3-5-11;/h1-5H,6-10,15H2,(H,16,17);1H
InChIKeyKDJXDQXODLIVKL-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.36
Rot. Bonds3

About benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride

benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride (PubChem CID 54595568) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
PubChem CID54595568
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namebenzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
SMILESCl.NC12CCC(NC(=O)OCc3ccccc3)(C1)C2
InChIInChI=1S/C14H18N2O2.ClH/c15-13-6-7-14(9-13,10-13)16-12(17)18-8-11-4-2-1-3-5-11;/h1-5H,6-10,15H2,(H,16,17);1H
InChIKeyKDJXDQXODLIVKL-UHFFFAOYSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545
benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate
CID 159744365

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride (CID 54595568) is benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride is Cl.NC12CCC(NC(=O)OCc3ccccc3)(C1)C2.
What is the InChIKey of benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride?
The InChIKey is KDJXDQXODLIVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.ClH/c15-13-6-7-14(9-13,10-13)16-12(17)18-8-11-4-2-1-3-5-11;/h1-5H,6-10,15H2,(H,16,17);1H.
What are the key properties of benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride?
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride has a molecular weight of 282.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride is sourced from PubChem (CID 54595568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).