2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid

C21H19FN2O5 — CID 163912134

IUPAC2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)C2(CCCC2)c2c(-c3ccc(F)cc3)ccn2C1=O
InChIInChI=1S/C21H19FN2O5/c22-13-5-3-12(4-6-13)14-7-10-24-17(14)21(8-1-2-9-21)18(27)16(20(24)29)19(28)23-11-15(25)26/h3-7,10,27H,1-2,8-9,11H2,(H,23,28)(H,25,26)
InChIKeyQTAKFMMJMQFMKE-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.77
Rot. Bonds4

About 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid

2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid (PubChem CID 163912134) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid
PubChem CID163912134
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)C2(CCCC2)c2c(-c3ccc(F)cc3)ccn2C1=O
InChIInChI=1S/C21H19FN2O5/c22-13-5-3-12(4-6-13)14-7-10-24-17(14)21(8-1-2-9-21)18(27)16(20(24)29)19(28)23-11-15(25)26/h3-7,10,27H,1-2,8-9,11H2,(H,23,28)(H,25,26)
InChIKeyQTAKFMMJMQFMKE-UHFFFAOYSA-N
XLogP2.77
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176904
2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
CID 118177044
methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate
CID 146401071
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid
CID 118176997
2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176887
2-[[4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
CID 67086272
2-[[2-[4-[[1-(4-fluorophenyl)cyclopentanecarbonyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224606
2-[[2-[[3-(4-fluorophenyl)pyrrol-1-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257682
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118176906
2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 146401033
2-[[1-[[5-(4-fluorophenoxy)-2-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053017

Frequently Asked Questions

What is the IUPAC name of 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid (CID 163912134) is 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)C2(CCCC2)c2c(-c3ccc(F)cc3)ccn2C1=O.
What is the InChIKey of 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid?
The InChIKey is QTAKFMMJMQFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c22-13-5-3-12(4-6-13)14-7-10-24-17(14)21(8-1-2-9-21)18(27)16(20(24)29)19(28)23-11-15(25)26/h3-7,10,27H,1-2,8-9,11H2,(H,23,28)(H,25,26).
What are the key properties of 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid?
2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid has a molecular weight of 398.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid is sourced from PubChem (CID 163912134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).