[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate

C19H22ClNO3 — CID 7764773

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C19H22ClNO3/c20-15-2-1-14(6-16(15)21)18(23)24-10-17(22)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10,21H2
InChIKeyPYCISDYHSMBRFB-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.86
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 7764773) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID7764773
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C19H22ClNO3/c20-15-2-1-14(6-16(15)21)18(23)24-10-17(22)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10,21H2
InChIKeyPYCISDYHSMBRFB-UHFFFAOYSA-N
XLogP3.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-(1-adamantyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3963713
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate
CID 7752751
[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3345275
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
CID 16772902

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 7764773) is [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is PYCISDYHSMBRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-15-2-1-14(6-16(15)21)18(23)24-10-17(22)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10,21H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 347.84 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7764773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).