benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate

C13H16N2O2 — CID 154728317

IUPACbenzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
SMILESNC12CC(NC(=O)OCc3ccccc3)(C1)C2
InChIInChI=1S/C13H16N2O2/c14-12-7-13(8-12,9-12)15-11(16)17-6-10-4-2-1-3-5-10/h1-5H,6-9,14H2,(H,15,16)
InChIKeyZQMXTSVXFQTOSH-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.55
Rot. Bonds3

About benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate

benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 154728317) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID154728317
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebenzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
SMILESNC12CC(NC(=O)OCc3ccccc3)(C1)C2
InChIInChI=1S/C13H16N2O2/c14-12-7-13(8-12,9-12)15-11(16)17-6-10-4-2-1-3-5-10/h1-5H,6-9,14H2,(H,15,16)
InChIKeyZQMXTSVXFQTOSH-UHFFFAOYSA-N
XLogP1.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
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
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
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-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
CID 149019199

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate (CID 154728317) is benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate is NC12CC(NC(=O)OCc3ccccc3)(C1)C2.
What is the InChIKey of benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is ZQMXTSVXFQTOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-12-7-13(8-12,9-12)15-11(16)17-6-10-4-2-1-3-5-10/h1-5H,6-9,14H2,(H,15,16).
What are the key properties of benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate?
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 232.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 154728317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).