[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate

C21H27NO4 — CID 4837142

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H27NO4/c1-14(18(23)22(2)17-6-4-3-5-7-17)26-19(24)20-9-15-8-16(10-20)12-21(25,11-15)13-20/h3-7,14-16,25H,8-13H2,1-2H3
InChIKeyADROYPANZHFIBS-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.91
Rot. Bonds4

About [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4837142) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4837142
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H27NO4/c1-14(18(23)22(2)17-6-4-3-5-7-17)26-19(24)20-9-15-8-16(10-20)12-21(25,11-15)13-20/h3-7,14-16,25H,8-13H2,1-2H3
InChIKeyADROYPANZHFIBS-UHFFFAOYSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3317667
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 2997558
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 2997785
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3508300
[2-(3-Bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4028690
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 25161680
[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4998204
[2-[Methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42891227
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42891836
[2-[Methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42918380
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 4377311

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate (CID 4837142) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is ADROYPANZHFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14(18(23)22(2)17-6-4-3-5-7-17)26-19(24)20-9-15-8-16(10-20)12-21(25,11-15)13-20/h3-7,14-16,25H,8-13H2,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4837142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).