[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

C20H31NO4 — CID 22489777

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)CC1
InChIInChI=1S/C20H31NO4/c1-13-2-4-16(5-3-13)21-17(22)11-25-18(23)19-7-14-6-15(8-19)10-20(24,9-14)12-19/h13-16,24H,2-12H2,1H3,(H,21,22)/t13?,14-,15-,16?,19?,20?/m0/s1
InChIKeyRMTYRPTZCZHFDK-SRZSLGHHSA-N
MW349.47 g/mol
LogP2.56
Rot. Bonds4

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (PubChem CID 22489777) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
PubChem CID22489777
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)CC1
InChIInChI=1S/C20H31NO4/c1-13-2-4-16(5-3-13)21-17(22)11-25-18(23)19-7-14-6-15(8-19)10-20(24,9-14)12-19/h13-16,24H,2-12H2,1H3,(H,21,22)/t13?,14-,15-,16?,19?,20?/m0/s1
InChIKeyRMTYRPTZCZHFDK-SRZSLGHHSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
[2-(3-methylbutylamino)-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489736
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 23306372
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98277313
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 4237168
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (CID 22489777) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is CC1CCC(NC(=O)COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is RMTYRPTZCZHFDK-SRZSLGHHSA-N. The full InChI is InChI=1S/C20H31NO4/c1-13-2-4-16(5-3-13)21-17(22)11-25-18(23)19-7-14-6-15(8-19)10-20(24,9-14)12-19/h13-16,24H,2-12H2,1H3,(H,21,22)/t13?,14-,15-,16?,19?,20?/m0/s1.
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 22489777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).