methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride

C16H29ClN2O4 — CID 119819764

IUPACmethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride
SMILESCOCC(C)(CC(=O)OC)NC(=O)CC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C16H28N2O4.ClH/c1-16(10-21-2,9-15(20)22-3)18-14(19)8-11-6-12-4-5-13(7-11)17-12;/h11-13,17H,4-10H2,1-3H3,(H,18,19);1H
InChIKeyBHTKCJBKBYSNIA-UHFFFAOYSA-N
MW348.87 g/mol
LogP1.41
Rot. Bonds7

About methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride

methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride (PubChem CID 119819764) has the molecular formula C16H29ClN2O4 and a molecular weight of 348.87 g/mol. Its IUPAC name is methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride
PubChem CID119819764
Molecular FormulaC16H29ClN2O4
Molecular Weight348.87 g/mol
Exact Mass348.18
IUPAC Namemethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride
SMILESCOCC(C)(CC(=O)OC)NC(=O)CC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C16H28N2O4.ClH/c1-16(10-21-2,9-15(20)22-3)18-14(19)8-11-6-12-4-5-13(7-11)17-12;/h11-13,17H,4-10H2,1-3H3,(H,18,19);1H
InChIKeyBHTKCJBKBYSNIA-UHFFFAOYSA-N
XLogP1.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-methoxy-2-methylpropanoate
CID 119815297
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-ethylpentanoate
CID 119819819
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 106176187
methyl (3S)-3-methyl-3-[(2-piperidin-4-ylacetyl)amino]pentanoate
CID 124597025
dimethyl 2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]butanedioate;hydrochloride
CID 119768790
4-methoxy-3-methyl-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]butanoic acid
CID 120532206
N-[3-(aminomethyl)pentan-3-yl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 122080565
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-methoxypentyl)acetamide
CID 103810008
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(4-methoxybutan-2-yl)acetamide
CID 79615755
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]acetamide;hydrochloride
CID 119820378
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-(2,2-diethylbutyl)acetamide;hydrochloride
CID 119822033

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride?
The IUPAC name of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride (CID 119819764) is methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride?
The canonical SMILES for methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride is COCC(C)(CC(=O)OC)NC(=O)CC1CC2CCC(C1)N2.Cl.
What is the InChIKey of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride?
The InChIKey is BHTKCJBKBYSNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4.ClH/c1-16(10-21-2,9-15(20)22-3)18-14(19)8-11-6-12-4-5-13(7-11)17-12;/h11-13,17H,4-10H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride?
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methoxy-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 119819764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).