methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate

C22H21FN2O5 — CID 146401071

IUPACmethyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1=C(O)c2ccc(-c3ccc(F)cc3)n2C2(CCCC2)C1=O
InChIInChI=1S/C22H21FN2O5/c1-30-17(26)12-24-21(29)18-19(27)16-9-8-15(13-4-6-14(23)7-5-13)25(16)22(20(18)28)10-2-3-11-22/h4-9,27H,2-3,10-12H2,1H3,(H,24,29)
InChIKeyCPWQHNUNHCJWAY-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate

methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate (PubChem CID 146401071) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate
PubChem CID146401071
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Namemethyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1=C(O)c2ccc(-c3ccc(F)cc3)n2C2(CCCC2)C1=O
InChIInChI=1S/C22H21FN2O5/c1-30-17(26)12-24-21(29)18-19(27)16-9-8-15(13-4-6-14(23)7-5-13)25(16)22(20(18)28)10-2-3-11-22/h4-9,27H,2-3,10-12H2,1H3,(H,24,29)
InChIKeyCPWQHNUNHCJWAY-UHFFFAOYSA-N
XLogP2.70
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 146401033
ethyl 2-[(8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl)amino]acetate
CID 146400999
7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one
CID 146812994
methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144
2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid
CID 163912134
methyl 2-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 27682175
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]urea
CID 71918772
methyl 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 531421
1-(4-fluorophenyl)-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 112537817
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 2-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 167058142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate (CID 146401071) is methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate is COC(=O)CNC(=O)C1=C(O)c2ccc(-c3ccc(F)cc3)n2C2(CCCC2)C1=O.
What is the InChIKey of methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate?
The InChIKey is CPWQHNUNHCJWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-30-17(26)12-24-21(29)18-19(27)16-9-8-15(13-4-6-14(23)7-5-13)25(16)22(20(18)28)10-2-3-11-22/h4-9,27H,2-3,10-12H2,1H3,(H,24,29).
What are the key properties of methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate?
methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate has a molecular weight of 412.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate is sourced from PubChem (CID 146401071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).