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

C21H19F2NO5 — CID 170163776

IUPAC(8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(F)cc3F)cc1)OCCO2
InChIInChI=1S/C21H19F2NO5/c22-15-5-6-16(17(23)10-15)14-3-1-13(2-4-14)9-19(25)24-12-21(28-7-8-29-21)11-18(24)20(26)27/h1-6,10,18H,7-9,11-12H2,(H,26,27)/t18-/m0/s1
InChIKeyPPCKKBOUYIRALW-SFHVURJKSA-N
MW403.38 g/mol
LogP2.60
Rot. Bonds4

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

(8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 170163776) has the molecular formula C21H19F2NO5 and a molecular weight of 403.38 g/mol. Its IUPAC name is (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID170163776
Molecular FormulaC21H19F2NO5
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name(8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(F)cc3F)cc1)OCCO2
InChIInChI=1S/C21H19F2NO5/c22-15-5-6-16(17(23)10-15)14-3-1-13(2-4-14)9-19(25)24-12-21(28-7-8-29-21)11-18(24)20(26)27/h1-6,10,18H,7-9,11-12H2,(H,26,27)/t18-/m0/s1
InChIKeyPPCKKBOUYIRALW-SFHVURJKSA-N
XLogP2.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 170163776) is (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@@H]1CC2(CN1C(=O)Cc1ccc(-c3ccc(F)cc3F)cc1)OCCO2.
What is the InChIKey of (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is PPCKKBOUYIRALW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F2NO5/c22-15-5-6-16(17(23)10-15)14-3-1-13(2-4-14)9-19(25)24-12-21(28-7-8-29-21)11-18(24)20(26)27/h1-6,10,18H,7-9,11-12H2,(H,26,27)/t18-/m0/s1.
What are the key properties of (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 403.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[4-(2,4-difluorophenyl)phenyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 170163776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).