[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C20H23ClFNO3 — CID 7843912

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1F
InChIInChI=1S/C20H23ClFNO3/c1-12-2-3-15(5-16(12)22)23-17(24)10-26-18(25)19-6-13-4-14(7-19)9-20(21,8-13)11-19/h2-3,5,13-14H,4,6-11H2,1H3,(H,23,24)/t13-,14+,19?,20?
InChIKeyLKQQZLZAXZJJOG-LWYUSKRHSA-N
MW379.86 g/mol
LogP4.19
Rot. Bonds4

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7843912) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7843912
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1F
InChIInChI=1S/C20H23ClFNO3/c1-12-2-3-15(5-16(12)22)23-17(24)10-26-18(25)19-6-13-4-14(7-19)9-20(21,8-13)11-19/h2-3,5,13-14H,4,6-11H2,1H3,(H,23,24)/t13-,14+,19?,20?
InChIKeyLKQQZLZAXZJJOG-LWYUSKRHSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98290128
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4694012
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592719
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7843912) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is LKQQZLZAXZJJOG-LWYUSKRHSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c1-12-2-3-15(5-16(12)22)23-17(24)10-26-18(25)19-6-13-4-14(7-19)9-20(21,8-13)11-19/h2-3,5,13-14H,4,6-11H2,1H3,(H,23,24)/t13-,14+,19?,20?.
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 379.86 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7843912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).