methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate

C22H30N2O4 — CID 11292117

IUPACmethyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C22H30N2O4/c1-21(2)11-17-12-22(3,13-21)14-24(17)20(27)16-7-5-15(6-8-16)19(26)23-10-9-18(25)28-4/h5-8,17H,9-14H2,1-4H3,(H,23,26)
InChIKeyXDTBDCPFAYUNBA-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.02
Rot. Bonds5

About methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate

methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate (PubChem CID 11292117) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate
PubChem CID11292117
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C22H30N2O4/c1-21(2)11-17-12-22(3,13-21)14-24(17)20(27)16-7-5-15(6-8-16)19(26)23-10-9-18(25)28-4/h5-8,17H,9-14H2,1-4H3,(H,23,26)
InChIKeyXDTBDCPFAYUNBA-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate with MolForge

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Related Compounds

(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 40727707
N-[methyl-[[4-[(5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]methyl]carbamoyl]benzamide
CID 71194590
4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide
CID 98057797
[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
CID 71010353
3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide
CID 91192451
(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2311582
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 7859072
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899306
4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
CID 24963336
1H-indol-6-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 40947418
1H-indol-5-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131698

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate (CID 11292117) is methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.
What is the InChIKey of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate?
The InChIKey is XDTBDCPFAYUNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-21(2)11-17-12-22(3,13-21)14-24(17)20(27)16-7-5-15(6-8-16)19(26)23-10-9-18(25)28-4/h5-8,17H,9-14H2,1-4H3,(H,23,26).
What are the key properties of methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate?
methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate has a molecular weight of 386.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate is sourced from PubChem (CID 11292117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).