[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C22H29NO4 — CID 42918380

IUPAC[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H29NO4/c1-15(18-6-4-3-5-7-18)23(2)19(24)13-27-20(25)21-9-16-8-17(10-21)12-22(26,11-16)14-21/h3-7,15-17,26H,8-14H2,1-2H3
InChIKeyWHJGLMYHPOKGBE-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.08
Rot. Bonds5

About [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 42918380) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID42918380
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H29NO4/c1-15(18-6-4-3-5-7-18)23(2)19(24)13-27-20(25)21-9-16-8-17(10-21)12-22(26,11-16)14-21/h3-7,15-17,26H,8-14H2,1-2H3
InChIKeyWHJGLMYHPOKGBE-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4075991
2-(Benzylamino)-2-oxoethyl 1-adamantanecarboxylate
CID 4251907
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 25162112
[2-[(2,4-Dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42891226
[2-[Methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42891227
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 4837142
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 4964055
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 24687772
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42915349
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3258363
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458774

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 42918380) is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CC(c1ccccc1)N(C)C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is WHJGLMYHPOKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-15(18-6-4-3-5-7-18)23(2)19(24)13-27-20(25)21-9-16-8-17(10-21)12-22(26,11-16)14-21/h3-7,15-17,26H,8-14H2,1-2H3.
What are the key properties of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 42918380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).