[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate

C21H33NO3 — CID 11929135

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H33NO3/c1-12-4-3-5-18(13(12)2)22-19(23)11-25-21(24)20-16-7-14-6-15(9-16)10-17(20)8-14/h12-18,20H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14?,15?,16?,17?,18+,20?/m1/s1
InChIKeyYSHCIMKRAUYBIJ-YRONZTFMSA-N
MW347.50 g/mol
LogP3.54
Rot. Bonds4

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 11929135) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID11929135
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H33NO3/c1-12-4-3-5-18(13(12)2)22-19(23)11-25-21(24)20-16-7-14-6-15(9-16)10-17(20)8-14/h12-18,20H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14?,15?,16?,17?,18+,20?/m1/s1
InChIKeyYSHCIMKRAUYBIJ-YRONZTFMSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519367
[2-(cyclopentylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518445
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 11941029
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122852
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate (CID 11929135) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is YSHCIMKRAUYBIJ-YRONZTFMSA-N. The full InChI is InChI=1S/C21H33NO3/c1-12-4-3-5-18(13(12)2)22-19(23)11-25-21(24)20-16-7-14-6-15(9-16)10-17(20)8-14/h12-18,20H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14?,15?,16?,17?,18+,20?/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 11929135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).