[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate

C20H31NO3 — CID 4237168

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO3/c1-13-4-2-3-5-17(13)21-18(22)12-24-19(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,2-12H2,1H3,(H,21,22)
InChIKeyWBRDTANMAGELCT-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.44
Rot. Bonds4

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4237168) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4237168
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCC1CCCCC1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO3/c1-13-4-2-3-5-17(13)21-18(22)12-24-19(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,2-12H2,1H3,(H,21,22)
InChIKeyWBRDTANMAGELCT-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519367
[2-(2-adamantylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514400
N-(2-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604907
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589310
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489777
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649414
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649411
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate (CID 4237168) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate is CC1CCCCC1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is WBRDTANMAGELCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-13-4-2-3-5-17(13)21-18(22)12-24-19(23)20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,2-12H2,1H3,(H,21,22).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4237168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).