(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate

C19H21ClO3 — CID 2395151

IUPAC(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H21ClO3/c1-12(21)15-2-4-16(5-3-15)23-17(22)18-7-13-6-14(8-18)10-19(20,9-13)11-18/h2-5,13-14H,6-11H2,1H3/t13-,14+,18?,19?
InChIKeyAOYRXYUXFWWAEV-BAUKFBFWSA-N
MW332.83 g/mol
LogP4.37
Rot. Bonds3

About (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate

(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 2395151) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID2395151
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H21ClO3/c1-12(21)15-2-4-16(5-3-15)23-17(22)18-7-13-6-14(8-18)10-19(20,9-13)11-18/h2-5,13-14H,6-11H2,1H3/t13-,14+,18?,19?
InChIKeyAOYRXYUXFWWAEV-BAUKFBFWSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8766053
(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98620791
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7956909
(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8881373
(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2370438
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98513907
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843933
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843965
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (CID 2395151) is (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is CC(=O)c1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is AOYRXYUXFWWAEV-BAUKFBFWSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-12(21)15-2-4-16(5-3-15)23-17(22)18-7-13-6-14(8-18)10-19(20,9-13)11-18/h2-5,13-14H,6-11H2,1H3/t13-,14+,18?,19?.
What are the key properties of (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 2395151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).