methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

C21H30N2O5 — CID 119695137

IUPACmethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N2O5/c1-26-18-7-4-14(11-19(18)27-2)17(12-21(25)28-3)23-20(24)10-13-8-15-5-6-16(9-13)22-15/h4,7,11,13,15-17,22H,5-6,8-10,12H2,1-3H3,(H,23,24)
InChIKeyJZTPWYHDXZBQQV-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.34
Rot. Bonds8

About methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 119695137) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID119695137
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namemethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H30N2O5/c1-26-18-7-4-14(11-19(18)27-2)17(12-21(25)28-3)23-20(24)10-13-8-15-5-6-16(9-13)22-15/h4,7,11,13,15-17,22H,5-6,8-10,12H2,1-3H3,(H,23,24)
InChIKeyJZTPWYHDXZBQQV-UHFFFAOYSA-N
XLogP2.34
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate
CID 119798310
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 119777156
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119935715
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate;hydrochloride
CID 119935714
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-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 119691822
(3R)-3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3-chlorophenyl)propanamide
CID 119819997
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[bis(3-methoxyphenyl)methyl]acetamide
CID 119812625
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(2-methoxyphenyl)-3-methylbutyl]acetamide;hydrochloride
CID 119816788
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (CID 119695137) is methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is JZTPWYHDXZBQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-26-18-7-4-14(11-19(18)27-2)17(12-21(25)28-3)23-20(24)10-13-8-15-5-6-16(9-13)22-15/h4,7,11,13,15-17,22H,5-6,8-10,12H2,1-3H3,(H,23,24).
What are the key properties of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 390.48 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 119695137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).