[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate

C18H24N2O3 — CID 11141631

IUPAC[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC23C[C@@H]4C[C@@H](CC(N)(C4)C2)C3)cc1
InChIInChI=1S/C18H24N2O3/c1-22-15-4-2-14(3-5-15)20-16(21)23-18-9-12-6-13(10-18)8-17(19,7-12)11-18/h2-5,12-13H,6-11,19H2,1H3,(H,20,21)/t12-,13+,17?,18?
InChIKeyCBAJSEJQCLKPFL-NLKGSNSHSA-N
MW316.40 g/mol
LogP3.29
Rot. Bonds3

About [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate

[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate (PubChem CID 11141631) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate
PubChem CID11141631
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC23C[C@@H]4C[C@@H](CC(N)(C4)C2)C3)cc1
InChIInChI=1S/C18H24N2O3/c1-22-15-4-2-14(3-5-15)20-16(21)23-18-9-12-6-13(10-18)8-17(19,7-12)11-18/h2-5,12-13H,6-11,19H2,1H3,(H,20,21)/t12-,13+,17?,18?
InChIKeyCBAJSEJQCLKPFL-NLKGSNSHSA-N
XLogP3.29
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-adamantyl N-(4-aminophenyl)carbamate
CID 89196644
methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate
CID 175969696
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
(1S,8R)-N-(4-methoxyphenyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 935322
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864
ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate
CID 23996001
(1-aminocyclohexyl)methyl N-(4-methoxyphenyl)carbamate
CID 79337138
(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate
CID 174306600
(1R,2R,4R)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 11871911
(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98122213

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate (CID 11141631) is [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OC23C[C@@H]4C[C@@H](CC(N)(C4)C2)C3)cc1.
What is the InChIKey of [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate?
The InChIKey is CBAJSEJQCLKPFL-NLKGSNSHSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-22-15-4-2-14(3-5-15)20-16(21)23-18-9-12-6-13(10-18)8-17(19,7-12)11-18/h2-5,12-13H,6-11,19H2,1H3,(H,20,21)/t12-,13+,17?,18?.
What are the key properties of [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate?
[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 316.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 11141631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).