[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

C21H26ClNO4 — CID 98318791

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C21H26ClNO4/c1-12-3-13(2)18(16(22)4-12)23-17(24)10-27-19(25)20-6-14-5-15(7-20)9-21(26,8-14)11-20/h3-4,14-15,26H,5-11H2,1-2H3,(H,23,24)/t14-,15-,20?,21?/m1/s1
InChIKeyHZPZNKFNCVIJDO-VKFLQFAXSA-N
MW391.90 g/mol
LogP3.77
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98318791) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID98318791
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C21H26ClNO4/c1-12-3-13(2)18(16(22)4-12)23-17(24)10-27-19(25)20-6-14-5-15(7-20)9-21(26,8-14)11-20/h3-4,14-15,26H,5-11H2,1-2H3,(H,23,24)/t14-,15-,20?,21?/m1/s1
InChIKeyHZPZNKFNCVIJDO-VKFLQFAXSA-N
XLogP3.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7831699
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4843730
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458908
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916679
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 98318791) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is HZPZNKFNCVIJDO-VKFLQFAXSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-12-3-13(2)18(16(22)4-12)23-17(24)10-27-19(25)20-6-14-5-15(7-20)9-21(26,8-14)11-20/h3-4,14-15,26H,5-11H2,1-2H3,(H,23,24)/t14-,15-,20?,21?/m1/s1.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98318791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).