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

C25H27FN2O6 — CID 169197787

IUPACmethyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C(=O)NCC(=O)N1CC2(C[C@H]1C(=O)OC)OCCO2
InChIInChI=1S/C25H27FN2O6/c1-3-16-12-18(17-4-7-19(26)8-5-17)6-9-20(16)23(30)27-14-22(29)28-15-25(33-10-11-34-25)13-21(28)24(31)32-2/h4-9,12,21H,3,10-11,13-15H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyPGBPGRHCLSCTJH-NRFANRHFSA-N
MW470.50 g/mol
LogP2.30
Rot. Bonds6

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

methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169197787) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169197787
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Namemethyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCCc1cc(-c2ccc(F)cc2)ccc1C(=O)NCC(=O)N1CC2(C[C@H]1C(=O)OC)OCCO2
InChIInChI=1S/C25H27FN2O6/c1-3-16-12-18(17-4-7-19(26)8-5-17)6-9-20(16)23(30)27-14-22(29)28-15-25(33-10-11-34-25)13-21(28)24(31)32-2/h4-9,12,21H,3,10-11,13-15H2,1-2H3,(H,27,30)/t21-/m0/s1
InChIKeyPGBPGRHCLSCTJH-NRFANRHFSA-N
XLogP2.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.30
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-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169197787) is methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is CCc1cc(-c2ccc(F)cc2)ccc1C(=O)NCC(=O)N1CC2(C[C@H]1C(=O)OC)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is PGBPGRHCLSCTJH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-3-16-12-18(17-4-7-19(26)8-5-17)6-9-20(16)23(30)27-14-22(29)28-15-25(33-10-11-34-25)13-21(28)24(31)32-2/h4-9,12,21H,3,10-11,13-15H2,1-2H3,(H,27,30)/t21-/m0/s1.
What are the key properties of methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[2-[[2-ethyl-4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169197787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).