methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate

C22H31N3O3 — CID 166618091

IUPACmethyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C22H31N3O3/c1-28-21(26)12-23-22(27)24-13-17-10-18(15-24)20-9-5-8-19(25(20)14-17)11-16-6-3-2-4-7-16/h2-4,6-7,17-20H,5,8-15H2,1H3,(H,23,27)/t17-,18+,19+,20-/m0/s1
InChIKeyLJSZDVAFHWZSPP-NMLBUPMWSA-N
MW385.51 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate

methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate (PubChem CID 166618091) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate
PubChem CID166618091
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namemethyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2
InChIInChI=1S/C22H31N3O3/c1-28-21(26)12-23-22(27)24-13-17-10-18(15-24)20-9-5-8-19(25(20)14-17)11-16-6-3-2-4-7-16/h2-4,6-7,17-20H,5,8-15H2,1H3,(H,23,27)/t17-,18+,19+,20-/m0/s1
InChIKeyLJSZDVAFHWZSPP-NMLBUPMWSA-N
XLogP2.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate with MolForge

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Related Compounds

1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166623926
N-[1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 166622873
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-cyclopropylmethanone
CID 166614046
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(2-hydroxyphenyl)ethanone
CID 166617678
2-[2-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethoxy]acetamide
CID 166620797
1-[2-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 166612999
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone
CID 166613701
[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylimidazol-2-yl)methanone
CID 166618056
1-[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(oxan-4-yl)ethanone;formic acid
CID 171707078
(2R)-2-amino-3-phenyl-1-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166614908
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
N-[2-oxo-2-[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethyl]methanesulfonamide
CID 166614218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate (CID 166618091) is methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate is COC(=O)CNC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](Cc3ccccc3)N1C2.
What is the InChIKey of methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate?
The InChIKey is LJSZDVAFHWZSPP-NMLBUPMWSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-28-21(26)12-23-22(27)24-13-17-10-18(15-24)20-9-5-8-19(25(20)14-17)11-16-6-3-2-4-7-16/h2-4,6-7,17-20H,5,8-15H2,1H3,(H,23,27)/t17-,18+,19+,20-/m0/s1.
What are the key properties of methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate?
methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate has a molecular weight of 385.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S,6R,9R)-6-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]amino]acetate is sourced from PubChem (CID 166618091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).