[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C23H27ClO3 — CID 7843933

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H27ClO3/c24-23-11-15-7-16(12-23)10-22(9-15,14-23)21(26)27-13-20(25)19-6-5-17-3-1-2-4-18(17)8-19/h5-6,8,15-16H,1-4,7,9-14H2/t15-,16+,22?,23?
InChIKeyOEROGSFMQMGLJH-IWENEADUSA-N
MW386.92 g/mol
LogP4.87
Rot. Bonds4

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7843933) has the molecular formula C23H27ClO3 and a molecular weight of 386.92 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7843933
Molecular FormulaC23H27ClO3
Molecular Weight386.92 g/mol
Exact Mass386.16
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H27ClO3/c24-23-11-15-7-16(12-23)10-22(9-15,14-23)21(26)27-13-20(25)19-6-5-17-3-1-2-4-18(17)8-19/h5-6,8,15-16H,1-4,7,9-14H2/t15-,16+,22?,23?
InChIKeyOEROGSFMQMGLJH-IWENEADUSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843965
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319272
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695233
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2413062
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23351981
(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98293223

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7843933) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is OEROGSFMQMGLJH-IWENEADUSA-N. The full InChI is InChI=1S/C23H27ClO3/c24-23-11-15-7-16(12-23)10-22(9-15,14-23)21(26)27-13-20(25)19-6-5-17-3-1-2-4-18(17)8-19/h5-6,8,15-16H,1-4,7,9-14H2/t15-,16+,22?,23?.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 386.92 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7843933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).