methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate

C18H30N2O3 — CID 119733673

IUPACmethyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC2CC3CCC(C2)N3)CCC(C)CC1
InChIInChI=1S/C18H30N2O3/c1-12-5-7-18(8-6-12,17(22)23-2)20-16(21)11-13-9-14-3-4-15(10-13)19-14/h12-15,19H,3-11H2,1-2H3,(H,20,21)
InChIKeyHMDPUZUTNLYENJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.15
Rot. Bonds4

About methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 119733673) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID119733673
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Namemethyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC2CC3CCC(C2)N3)CCC(C)CC1
InChIInChI=1S/C18H30N2O3/c1-12-5-7-18(8-6-12,17(22)23-2)20-16(21)11-13-9-14-3-4-15(10-13)19-14/h12-15,19H,3-11H2,1-2H3,(H,20,21)
InChIKeyHMDPUZUTNLYENJ-UHFFFAOYSA-N
XLogP2.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1-methylcyclopropyl)acetamide
CID 115739552
methyl 4-methyl-1-[[2-(methylamino)acetyl]amino]cyclohexane-1-carboxylate
CID 119733667
methyl 4-methyl-1-[[2-(methylamino)acetyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119733666
1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 119735695
1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-N-propylcyclohexane-1-carboxamide
CID 119767194
methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 11012978
dimethyl 2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]butanedioate;hydrochloride
CID 119768790
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 79607693
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-methoxycyclopentyl)acetamide
CID 79614744
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)acetamide;hydrochloride
CID 119819142
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]acetamide
CID 119820379
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-ethylpentanoate
CID 119819819

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate (CID 119733673) is methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CC2CC3CCC(C2)N3)CCC(C)CC1.
What is the InChIKey of methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is HMDPUZUTNLYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-12-5-7-18(8-6-12,17(22)23-2)20-16(21)11-13-9-14-3-4-15(10-13)19-14/h12-15,19H,3-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 119733673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).