2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid

C19H24N2O5 — CID 146401033

IUPAC2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
SMILESCC(C)(C)c1ccc2n1C1(CCCC1)C(=O)C(C(=O)NCC(=O)O)=C2O
InChIInChI=1S/C19H24N2O5/c1-18(2,3)12-7-6-11-15(24)14(17(26)20-10-13(22)23)16(25)19(21(11)12)8-4-5-9-19/h6-7,24H,4-5,8-10H2,1-3H3,(H,20,26)(H,22,23)
InChIKeyRJEPDHIVIBKEKU-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.11
Rot. Bonds3

About 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid

2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid (PubChem CID 146401033) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
PubChem CID146401033
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
SMILESCC(C)(C)c1ccc2n1C1(CCCC1)C(=O)C(C(=O)NCC(=O)O)=C2O
InChIInChI=1S/C19H24N2O5/c1-18(2,3)12-7-6-11-15(24)14(17(26)20-10-13(22)23)16(25)19(21(11)12)8-4-5-9-19/h6-7,24H,4-5,8-10H2,1-3H3,(H,20,26)(H,22,23)
InChIKeyRJEPDHIVIBKEKU-UHFFFAOYSA-N
XLogP2.11
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one
CID 146812994
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
CID 146401055
methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate
CID 146401071
ethyl 2-[(8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl)amino]acetate
CID 146400999
2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 161456774
2-[[(5S)-8-hydroxy-5-methyl-5-[(3S)-3-methylpentyl]-6-oxoindolizine-7-carbonyl]amino]acetic acid
CID 146415843
2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid
CID 163919401
2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid
CID 71091196
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-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
CID 118177044
2-[[1'-(4-fluorophenyl)-7'-hydroxy-5'-oxospiro[cyclopentane-1,8'-indolizine]-6'-carbonyl]amino]acetic acid
CID 163912134
2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176887

Frequently Asked Questions

What is the IUPAC name of 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid (CID 146401033) is 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid is CC(C)(C)c1ccc2n1C1(CCCC1)C(=O)C(C(=O)NCC(=O)O)=C2O.
What is the InChIKey of 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
The InChIKey is RJEPDHIVIBKEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-18(2,3)12-7-6-11-15(24)14(17(26)20-10-13(22)23)16(25)19(21(11)12)8-4-5-9-19/h6-7,24H,4-5,8-10H2,1-3H3,(H,20,26)(H,22,23).
What are the key properties of 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid has a molecular weight of 360.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid is sourced from PubChem (CID 146401033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).