methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate

C20H32N2O3 — CID 4628350

IUPACmethyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate
SMILESCOC(=O)C(NC(=O)NC1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32N2O3/c1-25-18(23)17(22-19(24)21-16-5-3-2-4-6-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-17H,2-12H2,1H3,(H2,21,22,24)
InChIKeyWSWXCDZACJMHOX-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.38
Rot. Bonds4

About methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate

methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate (PubChem CID 4628350) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate
PubChem CID4628350
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namemethyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate
SMILESCOC(=O)C(NC(=O)NC1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32N2O3/c1-25-18(23)17(22-19(24)21-16-5-3-2-4-6-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-17H,2-12H2,1H3,(H2,21,22,24)
InChIKeyWSWXCDZACJMHOX-UHFFFAOYSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

12-(3-Adamantan-1-yl-ureido)-dodecanoic acid methyl ester
CID 11223497
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
Methyl 1-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
CID 2961158
Methyl 2-(adamantan-1-yl)-2-[(butylcarbamoyl)amino]acetate
CID 2882743
Methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate
CID 2999654
Methyl 1-adamantyl{[(ethylamino)carbonyl]amino}acetate
CID 3246770
Methyl 1-adamantyl[(2,2-dimethylpropanoyl)amino]acetate
CID 2834340
Methyl 3-methyl-2-[(3,5,8-trimethyladamantanyl)carbonylamino]butanoate
CID 4153095
2-(3-Adamantan-1-yl-ureido)dodecanoic acid
CID 68790172
methyl (2R)-2-(1-adamantyl)-2-(methylamino)acetate
CID 164670668
Methyl 1-adamantyl{[(ethylamino)carbonothioyl]amino}acetate
CID 2881987
Methyl 1-adamantyl[(3-cyclohexylpropanoyl)amino]acetate
CID 2882882

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate (CID 4628350) is methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate is COC(=O)C(NC(=O)NC1CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate?
The InChIKey is WSWXCDZACJMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-25-18(23)17(22-19(24)21-16-5-3-2-4-6-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-17H,2-12H2,1H3,(H2,21,22,24).
What are the key properties of methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate?
methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate has a molecular weight of 348.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate is sourced from PubChem (CID 4628350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).