[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate

C26H28ClNO3 — CID 98431869

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO3/c27-22-8-6-18(7-9-22)15-28-23(29)16-31-24(30)26-13-19-10-20(14-26)12-25(11-19,17-26)21-4-2-1-3-5-21/h1-9,19-20H,10-17H2,(H,28,29)/t19-,20-,25?,26?/m0/s1
InChIKeyAOLIKTGQXBUVJN-XCGOXOSTSA-N
MW437.97 g/mol
LogP5.04
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate (PubChem CID 98431869) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
PubChem CID98431869
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO3/c27-22-8-6-18(7-9-22)15-28-23(29)16-31-24(30)26-13-19-10-20(14-26)12-25(11-19,17-26)21-4-2-1-3-5-21/h1-9,19-20H,10-17H2,(H,28,29)/t19-,20-,25?,26?/m0/s1
InChIKeyAOLIKTGQXBUVJN-XCGOXOSTSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate with MolForge

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 3374560
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458821
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CID 71587865
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
N-benzyl-2-(3-phenyl-1-adamantyl)acetamide
CID 2953915
3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
CID 15983462
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate (CID 98431869) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate?
The InChIKey is AOLIKTGQXBUVJN-XCGOXOSTSA-N. The full InChI is InChI=1S/C26H28ClNO3/c27-22-8-6-18(7-9-22)15-28-23(29)16-31-24(30)26-13-19-10-20(14-26)12-25(11-19,17-26)21-4-2-1-3-5-21/h1-9,19-20H,10-17H2,(H,28,29)/t19-,20-,25?,26?/m0/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate has a molecular weight of 437.97 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 98431869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).