(2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate

C19H22ClNO3 — CID 4620225

IUPAC(2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H22ClNO3/c20-19-9-13-6-14(10-19)8-18(7-13,12-19)17(23)24-11-16(22)21-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,21,22)
InChIKeyLSFGLLSUUIQKJP-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.75
Rot. Bonds4

About (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate

(2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate (PubChem CID 4620225) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
PubChem CID4620225
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name(2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H22ClNO3/c20-19-9-13-6-14(10-19)8-18(7-13,12-19)17(23)24-11-16(22)21-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,21,22)
InChIKeyLSFGLLSUUIQKJP-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.75
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-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
(2-Anilino-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304613
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[1-(3-Chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 3650521
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4165511
[2-(4-Acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 5126643
[2-(3-Fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2385792
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3508300
[2-(2-Chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4131007
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4307781

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate (CID 4620225) is (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate?
The InChIKey is LSFGLLSUUIQKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-19-9-13-6-14(10-19)8-18(7-13,12-19)17(23)24-11-16(22)21-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,21,22).
What are the key properties of (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate?
(2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate has a molecular weight of 347.84 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 4620225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).