[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C19H21ClFNO4 — CID 4307781

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H21ClFNO4/c20-13-1-2-15(14(21)4-13)22-16(23)9-26-17(24)18-5-11-3-12(6-18)8-19(25,7-11)10-18/h1-2,4,11-12,25H,3,5-10H2,(H,22,23)
InChIKeyNHSHSCNQSJDSCN-UHFFFAOYSA-N
MW381.83 g/mol
LogP3.29
Rot. Bonds4

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4307781) has the molecular formula C19H21ClFNO4 and a molecular weight of 381.83 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4307781
Molecular FormulaC19H21ClFNO4
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H21ClFNO4/c20-13-1-2-15(14(21)4-13)22-16(23)9-26-17(24)18-5-11-3-12(6-18)8-19(25,7-11)10-18/h1-2,4,11-12,25H,3,5-10H2,(H,22,23)
InChIKeyNHSHSCNQSJDSCN-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(2-Chloro-4,6-dimethylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 16290278
[2-(3-Chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4854056
2-(5-Chloro-2-methylanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5107042
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 5181433
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 25161680
[2-(2,5-Difluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3277490
N-(4-chlorophenyl)-3-hydroxyadamantane-1-carboxamide
CID 4849810
2-[(4-Chlorophenyl)amino]-2-oxoethyl adamantane-1-carboxylate
CID 3333484
[2-(3-Fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3310623

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 4307781) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is NHSHSCNQSJDSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4/c20-13-1-2-15(14(21)4-13)22-16(23)9-26-17(24)18-5-11-3-12(6-18)8-19(25,7-11)10-18/h1-2,4,11-12,25H,3,5-10H2,(H,22,23).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 381.83 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4307781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).