2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate

C21H26ClNO4 — CID 29246551

IUPAC2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCCOc1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C21H26ClNO4/c1-14(24)23-21-11-15-8-16(12-21)10-20(9-15,13-21)19(25)27-7-6-26-18-4-2-17(22)3-5-18/h2-5,15-16H,6-13H2,1H3,(H,23,24)/t15-,16+,20?,21?
InChIKeyJGFGKURBLKSBBA-XBLGPDGASA-N
MW391.90 g/mol
LogP3.74
Rot. Bonds6

About 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate

2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 29246551) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID29246551
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCCOc1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C21H26ClNO4/c1-14(24)23-21-11-15-8-16(12-21)10-20(9-15,13-21)19(25)27-7-6-26-18-4-2-17(22)3-5-18/h2-5,15-16H,6-13H2,1H3,(H,23,24)/t15-,16+,20?,21?
InChIKeyJGFGKURBLKSBBA-XBLGPDGASA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
3-acetamido-N-[2-[(4-chlorobenzoyl)amino]ethyl]adamantane-1-carboxamide
CID 42944694
2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98513907
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
CID 18164527
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 2084263
3-acetamido-N-[2-(3-methoxyphenoxy)ethyl]adamantane-1-carboxamide
CID 16765908
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 29246551) is 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCCOc1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is JGFGKURBLKSBBA-XBLGPDGASA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-14(24)23-21-11-15-8-16(12-21)10-20(9-15,13-21)19(25)27-7-6-26-18-4-2-17(22)3-5-18/h2-5,15-16H,6-13H2,1H3,(H,23,24)/t15-,16+,20?,21?.
What are the key properties of 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate?
2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 29246551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).