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

C20H31NO3 — CID 8519367

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H31NO3/c1-12-4-2-3-5-17(12)21-18(22)11-24-20(23)19-15-7-13-6-14(9-15)10-16(19)8-13/h12-17,19H,2-11H2,1H3,(H,21,22)/t12-,13?,14?,15?,16?,17+,19?/m0/s1
InChIKeyDEMYLHCDRGWBQK-LBZRDPAVSA-N
MW333.47 g/mol
LogP3.30
Rot. Bonds4

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

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8519367) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8519367
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H31NO3/c1-12-4-2-3-5-17(12)21-18(22)11-24-20(23)19-15-7-13-6-14(9-15)10-16(19)8-13/h12-17,19H,2-11H2,1H3,(H,21,22)/t12-,13?,14?,15?,16?,17+,19?/m0/s1
InChIKeyDEMYLHCDRGWBQK-LBZRDPAVSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
CID 11929135
[2-(cyclopentylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518445
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 4237168
N-(2-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604907
3-O,5-O-diethyl 4-O-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 32975226
1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569477
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4677171
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate (CID 8519367) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is DEMYLHCDRGWBQK-LBZRDPAVSA-N. The full InChI is InChI=1S/C20H31NO3/c1-12-4-2-3-5-17(12)21-18(22)11-24-20(23)19-15-7-13-6-14(9-15)10-16(19)8-13/h12-17,19H,2-11H2,1H3,(H,21,22)/t12-,13?,14?,15?,16?,17+,19?/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 333.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8519367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).