3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid

C20H22FN5O5 — CID 126499001

IUPAC3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid
SMILESCOc1cccc(F)c1-n1nnn(C(O)N(c2cccc(C(=O)O)c2)C(C)(C)C)c1=O
InChIInChI=1S/C20H22FN5O5/c1-20(2,3)24(13-8-5-7-12(11-13)17(27)28)18(29)26-19(30)25(22-23-26)16-14(21)9-6-10-15(16)31-4/h5-11,18,29H,1-4H3,(H,27,28)
InChIKeyPUEOXGBQFQJQGR-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.03
Rot. Bonds6

About 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid

3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid (PubChem CID 126499001) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid
PubChem CID126499001
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid
SMILESCOc1cccc(F)c1-n1nnn(C(O)N(c2cccc(C(=O)O)c2)C(C)(C)C)c1=O
InChIInChI=1S/C20H22FN5O5/c1-20(2,3)24(13-8-5-7-12(11-13)17(27)28)18(29)26-19(30)25(22-23-26)16-14(21)9-6-10-15(16)31-4/h5-11,18,29H,1-4H3,(H,27,28)
InChIKeyPUEOXGBQFQJQGR-UHFFFAOYSA-N
XLogP2.03
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502138
3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 126499090
5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
CID 126498993
N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide
CID 88888546
N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
CID 90076443
N-ethyl-4-(2-fluoro-6-methoxyphenyl)-N-(2-methylphenyl)-5-oxotetrazole-1-carboxamide
CID 58502374
benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
CID 129100493
benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
CID 58502130
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650
3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
CID 44602763
4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid
CID 154990934
methyl 1-(2-fluoro-6-methoxyphenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 163289182

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid?
The IUPAC name of 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid (CID 126499001) is 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid.
What is the SMILES notation for 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid?
The canonical SMILES for 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid is COc1cccc(F)c1-n1nnn(C(O)N(c2cccc(C(=O)O)c2)C(C)(C)C)c1=O.
What is the InChIKey of 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid?
The InChIKey is PUEOXGBQFQJQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5/c1-20(2,3)24(13-8-5-7-12(11-13)17(27)28)18(29)26-19(30)25(22-23-26)16-14(21)9-6-10-15(16)31-4/h5-11,18,29H,1-4H3,(H,27,28).
What are the key properties of 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid?
3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid has a molecular weight of 431.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid is sourced from PubChem (CID 126499001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).