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

C20H24ClNO4 — CID 4854056

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H24ClNO4/c1-12-15(21)3-2-4-16(12)22-17(23)10-26-18(24)19-6-13-5-14(7-19)9-20(25,8-13)11-19/h2-4,13-14,25H,5-11H2,1H3,(H,22,23)
InChIKeyPYQXFNXTTREXNP-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.46
Rot. Bonds4

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4854056) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4854056
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H24ClNO4/c1-12-15(21)3-2-4-16(12)22-17(23)10-26-18(24)19-6-13-5-14(7-19)9-20(25,8-13)11-19/h2-4,13-14,25H,5-11H2,1H3,(H,22,23)
InChIKeyPYQXFNXTTREXNP-UHFFFAOYSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Chloro-4,6-dimethylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 16290278
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4307781
2-(5-Chloro-2-methylanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5107042
2-[(4-Chlorophenyl)amino]-2-oxoethyl adamantane-1-carboxylate
CID 3333484
[2-(3-Fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3310623
[2-[4-Chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 5125210
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2417729
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2446053
[2-[4-Chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloroadamantane-1-carboxylate
CID 3434972
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3685023
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3911651

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 4854056) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is Cc1c(Cl)cccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is PYQXFNXTTREXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-12-15(21)3-2-4-16(12)22-17(23)10-26-18(24)19-6-13-5-14(7-19)9-20(25,8-13)11-19/h2-4,13-14,25H,5-11H2,1H3,(H,22,23).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4854056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).