tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate

C24H37N4O7+ — CID 130407067

IUPACtert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate
SMILESCn1c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2c[n+]1CC1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N4O7/c1-22(2,3)33-20(29)19(35-25)12-32-17-8-9-18-16(10-17)11-28(26(18)7)15-24(31)13-27(14-24)21(30)34-23(4,5)6/h8-11,19,31H,12-15,25H2,1-7H3/q+1/t19-/m0/s1
InChIKeyPBVDDYZTDJYIOD-IBGZPJMESA-N
MW493.58 g/mol
LogP1.43
Rot. Bonds7

About tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 130407067) has the molecular formula C24H37N4O7+ and a molecular weight of 493.58 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID130407067
Molecular FormulaC24H37N4O7+
Molecular Weight493.58 g/mol
Exact Mass493.27
IUPAC Nametert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate
SMILESCn1c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2c[n+]1CC1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N4O7/c1-22(2,3)33-20(29)19(35-25)12-32-17-8-9-18-16(10-17)11-28(26(18)7)15-24(31)13-27(14-24)21(30)34-23(4,5)6/h8-11,19,31H,12-15,25H2,1-7H3/q+1/t19-/m0/s1
InChIKeyPBVDDYZTDJYIOD-IBGZPJMESA-N
XLogP1.43
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate
CID 130419132
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl]indazol-2-ium-5-yl]oxypropanoate
CID 130407014
tert-butyl 3-carbamoyl-3-[[5-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]methyl]azetidine-1-carboxylate
CID 130406958
tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate
CID 130407189
tert-butyl 2-aminooxy-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-ium-4-yl]phenoxy]propanoate;trifluoromethanesulfonate
CID 135383817
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate
CID 130419116
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate
CID 175761234
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate (CID 130407067) is tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate is Cn1c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2c[n+]1CC1(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is PBVDDYZTDJYIOD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N4O7/c1-22(2,3)33-20(29)19(35-25)12-32-17-8-9-18-16(10-17)11-28(26(18)7)15-24(31)13-27(14-24)21(30)34-23(4,5)6/h8-11,19,31H,12-15,25H2,1-7H3/q+1/t19-/m0/s1.
What are the key properties of tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 130407067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).