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

C19H23FN2O7 — CID 163225779

IUPAC(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(CCCOc1ccc(F)cc1)NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C19H23FN2O7/c20-13-3-5-14(6-4-13)27-7-1-2-16(23)21-11-17(24)22-12-19(28-8-9-29-19)10-15(22)18(25)26/h3-6,15H,1-2,7-12H2,(H,21,23)(H,25,26)/t15-/m0/s1
InChIKeyPMKFVOLHJBWMDL-HNNXBMFYSA-N
MW410.40 g/mol
LogP0.53
Rot. Bonds8

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

(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 163225779) has the molecular formula C19H23FN2O7 and a molecular weight of 410.40 g/mol. Its IUPAC name is (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID163225779
Molecular FormulaC19H23FN2O7
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(CCCOc1ccc(F)cc1)NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C19H23FN2O7/c20-13-3-5-14(6-4-13)27-7-1-2-16(23)21-11-17(24)22-12-19(28-8-9-29-19)10-15(22)18(25)26/h3-6,15H,1-2,7-12H2,(H,21,23)(H,25,26)/t15-/m0/s1
InChIKeyPMKFVOLHJBWMDL-HNNXBMFYSA-N
XLogP0.53
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 163225784
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
(8S)-7-[2-(methoxycarbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 59610759
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
4-[4-(4-fluorophenoxy)butanoyl]morpholine-3-carboxylic acid
CID 119216664
2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175926768
(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 170296331
(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198633
7-[2-(methylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169199152
N-(2-amino-2-oxoethyl)-4-(4-fluorophenoxy)butanamide
CID 60724760

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 163225779) is (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(CCCOc1ccc(F)cc1)NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2.
What is the InChIKey of (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is PMKFVOLHJBWMDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN2O7/c20-13-3-5-14(6-4-13)27-7-1-2-16(23)21-11-17(24)22-12-19(28-8-9-29-19)10-15(22)18(25)26/h3-6,15H,1-2,7-12H2,(H,21,23)(H,25,26)/t15-/m0/s1.
What are the key properties of (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 410.40 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 163225779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).