(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate

C21H27NO3 — CID 7190613

IUPAC(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
SMILESCc1ccc(COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-14-2-4-15(5-3-14)13-25-19(23)12-22-20(24)21-9-16-6-17(10-21)8-18(7-16)11-21/h2-5,16-18H,6-13H2,1H3,(H,22,24)
InChIKeyDZDGPACOABLBAK-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.37
Rot. Bonds5

About (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate

(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate (PubChem CID 7190613) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
PubChem CID7190613
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
SMILESCc1ccc(COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-14-2-4-15(5-3-14)13-25-19(23)12-22-20(24)21-9-16-6-17(10-21)8-18(7-16)11-21/h2-5,16-18H,6-13H2,1H3,(H,22,24)
InChIKeyDZDGPACOABLBAK-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
CID 8528544
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 55465499
(5-acetyl-2-methoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190646
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781
1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 8002354
2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetic acid
CID 146503139
(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 3358991
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190949
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate (CID 7190613) is (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate is Cc1ccc(COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is DZDGPACOABLBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14-2-4-15(5-3-14)13-25-19(23)12-22-20(24)21-9-16-6-17(10-21)8-18(7-16)11-21/h2-5,16-18H,6-13H2,1H3,(H,22,24).
What are the key properties of (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 341.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 7190613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).