[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid

C13H24N2O3 — CID 155092848

IUPAC[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C12CCC(N)(CC1)C[C@@H]2O
InChIInChI=1S/C13H24N2O3/c1-11(2,3)15(10(17)18)13-6-4-12(14,5-7-13)8-9(13)16/h9,16H,4-8,14H2,1-3H3,(H,17,18)/t9-,12?,13?/m0/s1
InChIKeyVCJFFNFOPTYVAM-ALXWSUNGSA-N
MW256.35 g/mol
LogP1.54
Rot. Bonds1

About [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid

[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid (PubChem CID 155092848) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid
PubChem CID155092848
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C12CCC(N)(CC1)C[C@@H]2O
InChIInChI=1S/C13H24N2O3/c1-11(2,3)15(10(17)18)13-6-4-12(14,5-7-13)8-9(13)16/h9,16H,4-8,14H2,1-3H3,(H,17,18)/t9-,12?,13?/m0/s1
InChIKeyVCJFFNFOPTYVAM-ALXWSUNGSA-N
XLogP1.54
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-1-bicyclo[2.2.1]heptanyl)-tert-butylcarbamic acid
CID 155059785
tert-butyl-[(1S,2S)-1-ethenyl-2-methylcyclopropyl]carbamic acid
CID 45091892
(4-amino-1-methylcyclohexyl)-tert-butylcarbamic acid
CID 66642887
[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 151824416
[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid
CID 162367822
tert-butyl-[1-(2-hydroxypropan-2-yl)cyclopentyl]carbamic acid
CID 67273047
4-amino-1-ethylbicyclo[2.2.2]octan-2-ol
CID 122539385
tert-butyl-(3-hydroxy-5,7-dimethyl-1-adamantyl)carbamic acid
CID 57465640
tert-butyl-[[1-(methoxymethyl)cyclopentyl]methyl]carbamic acid
CID 175137406
N-tert-butyl-N-(4-hydroxy-1-methylcyclohexyl)carbamate
CID 57369876
3-[(1-aminocyclopropanecarbonyl)-tert-butylamino]propanoic acid
CID 65464697
tert-butyl-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]carbamic acid
CID 90218953

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid (CID 155092848) is [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C12CCC(N)(CC1)C[C@@H]2O.
What is the InChIKey of [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid?
The InChIKey is VCJFFNFOPTYVAM-ALXWSUNGSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-11(2,3)15(10(17)18)13-6-4-12(14,5-7-13)8-9(13)16/h9,16H,4-8,14H2,1-3H3,(H,17,18)/t9-,12?,13?/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid?
[(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid has a molecular weight of 256.35 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxy-1-bicyclo[2.2.2]octanyl]-tert-butylcarbamic acid is sourced from PubChem (CID 155092848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).