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

C22H21F2NO5 — CID 169198661

IUPACmethyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(F)cc3F)cc1)OCCO2
InChIInChI=1S/C22H21F2NO5/c1-28-21(27)19-12-22(29-8-9-30-22)13-25(19)20(26)10-14-2-4-15(5-3-14)17-7-6-16(23)11-18(17)24/h2-7,11,19H,8-10,12-13H2,1H3/t19-/m0/s1
InChIKeyCOAFPQBOYGKRBT-IBGZPJMESA-N
MW417.41 g/mol
LogP2.69
Rot. Bonds4

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

methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169198661) has the molecular formula C22H21F2NO5 and a molecular weight of 417.41 g/mol. Its IUPAC name is methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169198661
Molecular FormulaC22H21F2NO5
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Namemethyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(F)cc3F)cc1)OCCO2
InChIInChI=1S/C22H21F2NO5/c1-28-21(27)19-12-22(29-8-9-30-22)13-25(19)20(26)10-14-2-4-15(5-3-14)17-7-6-16(23)11-18(17)24/h2-7,11,19H,8-10,12-13H2,1H3/t19-/m0/s1
InChIKeyCOAFPQBOYGKRBT-IBGZPJMESA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169198661) is methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(F)cc3F)cc1)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is COAFPQBOYGKRBT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21F2NO5/c1-28-21(27)19-12-22(29-8-9-30-22)13-25(19)20(26)10-14-2-4-15(5-3-14)17-7-6-16(23)11-18(17)24/h2-7,11,19H,8-10,12-13H2,1H3/t19-/m0/s1.
What are the key properties of methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 417.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169198661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).