[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C20H24ClNO5 — CID 7831699

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H24ClNO5/c1-26-16-3-2-14(5-15(16)21)22-17(23)10-27-18(24)19-6-12-4-13(7-19)9-20(25,8-12)11-19/h2-3,5,12-13,25H,4,6-11H2,1H3,(H,22,23)/t12-,13+,19?,20?
InChIKeyUTENLUJGDPORNR-BRRVFRNMSA-N
MW393.87 g/mol
LogP3.16
Rot. Bonds5

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7831699) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7831699
Molecular FormulaC20H24ClNO5
Molecular Weight393.87 g/mol
Exact Mass393.13
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H24ClNO5/c1-26-16-3-2-14(5-15(16)21)22-17(23)10-27-18(24)19-6-12-4-13(7-19)9-20(25,8-12)11-19/h2-3,5,12-13,25H,4,6-11H2,1H3,(H,22,23)/t12-,13+,19?,20?
InChIKeyUTENLUJGDPORNR-BRRVFRNMSA-N
XLogP3.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4843730
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(3-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470795
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98290128
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98318791

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7831699) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is COc1ccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is UTENLUJGDPORNR-BRRVFRNMSA-N. The full InChI is InChI=1S/C20H24ClNO5/c1-26-16-3-2-14(5-15(16)21)22-17(23)10-27-18(24)19-6-12-4-13(7-19)9-20(25,8-12)11-19/h2-3,5,12-13,25H,4,6-11H2,1H3,(H,22,23)/t12-,13+,19?,20?.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7831699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).