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

C23H34N2O3 — CID 119798310

IUPACmethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34N2O3/c1-23(2,3)17-7-5-16(6-8-17)20(14-22(27)28-4)25-21(26)13-15-11-18-9-10-19(12-15)24-18/h5-8,15,18-20,24H,9-14H2,1-4H3,(H,25,26)
InChIKeyNLRVKKFLBDHYDG-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.63
Rot. Bonds6

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

methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate (PubChem CID 119798310) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate
PubChem CID119798310
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Namemethyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34N2O3/c1-23(2,3)17-7-5-16(6-8-17)20(14-22(27)28-4)25-21(26)13-15-11-18-9-10-19(12-15)24-18/h5-8,15,18-20,24H,9-14H2,1-4H3,(H,25,26)
InChIKeyNLRVKKFLBDHYDG-UHFFFAOYSA-N
XLogP3.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119695137
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 107863325
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-(4-chlorophenyl)-3-methylbutyl]acetamide;hydrochloride
CID 119799887
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2-dimethyl-1-phenylpropyl)acetamide;hydrochloride
CID 119724650
2-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 99775305
methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate
CID 119331976
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 91643966
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]acetamide
CID 119794059
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
3-(4-tert-butylphenyl)-3-[[2-(cyclopropylmethoxy)acetyl]amino]propanoic acid
CID 119209944
(3R)-3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3-chlorophenyl)propanamide
CID 119819997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate?
The IUPAC name of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate (CID 119798310) is methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate is COC(=O)CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate?
The InChIKey is NLRVKKFLBDHYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-23(2,3)17-7-5-16(6-8-17)20(14-22(27)28-4)25-21(26)13-15-11-18-9-10-19(12-15)24-18/h5-8,15,18-20,24H,9-14H2,1-4H3,(H,25,26).
What are the key properties of methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate?
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(4-tert-butylphenyl)propanoate has a molecular weight of 386.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-tert-butylphenyl)propanoate is sourced from PubChem (CID 119798310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).