methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

C23H22F2N2O6 — CID 169198287

IUPACmethyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc(-c3cc(F)ccc3F)cc1)OCCO2
InChIInChI=1S/C23H22F2N2O6/c1-31-22(30)19-11-23(32-8-9-33-23)13-27(19)20(28)12-26-21(29)15-4-2-14(3-5-15)17-10-16(24)6-7-18(17)25/h2-7,10,19H,8-9,11-13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyUVRUZOKFYFHGDE-IBGZPJMESA-N
MW460.43 g/mol
LogP1.88
Rot. Bonds5

About methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169198287) has the molecular formula C23H22F2N2O6 and a molecular weight of 460.43 g/mol. Its IUPAC name is methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169198287
Molecular FormulaC23H22F2N2O6
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Namemethyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc(-c3cc(F)ccc3F)cc1)OCCO2
InChIInChI=1S/C23H22F2N2O6/c1-31-22(30)19-11-23(32-8-9-33-23)13-27(19)20(28)12-26-21(29)15-4-2-14(3-5-15)17-10-16(24)6-7-18(17)25/h2-7,10,19H,8-9,11-13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyUVRUZOKFYFHGDE-IBGZPJMESA-N
XLogP1.88
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169198287) is methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc(-c3cc(F)ccc3F)cc1)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is UVRUZOKFYFHGDE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22F2N2O6/c1-31-22(30)19-11-23(32-8-9-33-23)13-27(19)20(28)12-26-21(29)15-4-2-14(3-5-15)17-10-16(24)6-7-18(17)25/h2-7,10,19H,8-9,11-13H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 460.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[2-[[4-(2,5-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169198287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).