methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate

C21H27N3O5 — CID 170507636

IUPACmethyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1C[C@H]2CCN(CC(=O)N3CCOc4ccccc43)C[C@H]21
InChIInChI=1S/C21H27N3O5/c1-28-20(26)11-22-21(27)15-10-14-6-7-23(12-16(14)15)13-19(25)24-8-9-29-18-5-3-2-4-17(18)24/h2-5,14-16H,6-13H2,1H3,(H,22,27)/t14-,15-,16-/m1/s1
InChIKeyLOHVHOBCCPEYIJ-BZUAXINKSA-N
MW401.46 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate

methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate (PubChem CID 170507636) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate
PubChem CID170507636
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1C[C@H]2CCN(CC(=O)N3CCOc4ccccc43)C[C@H]21
InChIInChI=1S/C21H27N3O5/c1-28-20(26)11-22-21(27)15-10-14-6-7-23(12-16(14)15)13-19(25)24-8-9-29-18-5-3-2-4-17(18)24/h2-5,14-16H,6-13H2,1H3,(H,22,27)/t14-,15-,16-/m1/s1
InChIKeyLOHVHOBCCPEYIJ-BZUAXINKSA-N
XLogP0.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate (CID 170507636) is methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1C[C@H]2CCN(CC(=O)N3CCOc4ccccc43)C[C@H]21.
What is the InChIKey of methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate?
The InChIKey is LOHVHOBCCPEYIJ-BZUAXINKSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-28-20(26)11-22-21(27)15-10-14-6-7-23(12-16(14)15)13-19(25)24-8-9-29-18-5-3-2-4-17(18)24/h2-5,14-16H,6-13H2,1H3,(H,22,27)/t14-,15-,16-/m1/s1.
What are the key properties of methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate?
methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate has a molecular weight of 401.46 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate is sourced from PubChem (CID 170507636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).