[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C17H23ClO3 — CID 7817800

IUPAC[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C1CCCC[C@@H]1OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H23ClO3/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(20)21-14-4-2-1-3-13(14)19/h11-12,14H,1-10H2/t11-,12+,14-,16?,17?/m0/s1
InChIKeyNCPNQOCOYGBEAD-AYZSHTAMSA-N
MW310.82 g/mol
LogP3.62
Rot. Bonds2

About [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7817800) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7817800
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Name[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C1CCCC[C@@H]1OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H23ClO3/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(20)21-14-4-2-1-3-13(14)19/h11-12,14H,1-10H2/t11-,12+,14-,16?,17?/m0/s1
InChIKeyNCPNQOCOYGBEAD-AYZSHTAMSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.62
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

(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
1-(2-oxocycloheptyl)oxycarbonylcyclopropane-1-carboxylic acid
CID 164676761
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843933
[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843965
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151
2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98513907
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
CID 98460118
[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 [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7817800) is [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate is O=C1CCCC[C@@H]1OC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is NCPNQOCOYGBEAD-AYZSHTAMSA-N. The full InChI is InChI=1S/C17H23ClO3/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(20)21-14-4-2-1-3-13(14)19/h11-12,14H,1-10H2/t11-,12+,14-,16?,17?/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 310.82 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7817800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).