[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium

C17H24N3O6- — CID 163429009

IUPAC[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)c([N+](C)([O-])[O-])c2)CC1
InChIInChI=1S/C17H24N3O6/c1-17(2,3)26-16(23)19-9-7-18(8-10-19)12-5-6-13(15(21)22)14(11-12)20(4,24)25/h5-6,11H,7-10H2,1-4H3,(H,21,22)/q-1
InChIKeyAOWNXPOPYYUJJQ-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.37
Rot. Bonds3

About [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium

[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium (PubChem CID 163429009) has the molecular formula C17H24N3O6- and a molecular weight of 366.39 g/mol. Its IUPAC name is [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium.

Molecular Properties

Compound Name[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium
PubChem CID163429009
Molecular FormulaC17H24N3O6-
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)c([N+](C)([O-])[O-])c2)CC1
InChIInChI=1S/C17H24N3O6/c1-17(2,3)26-16(23)19-9-7-18(8-10-19)12-5-6-13(15(21)22)14(11-12)20(4,24)25/h5-6,11H,7-10H2,1-4H3,(H,21,22)/q-1
InChIKeyAOWNXPOPYYUJJQ-UHFFFAOYSA-N
XLogP2.37
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium?
The IUPAC name of [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium (CID 163429009) is [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium.
What is the SMILES notation for [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium?
The canonical SMILES for [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)c([N+](C)([O-])[O-])c2)CC1.
What is the InChIKey of [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium?
The InChIKey is AOWNXPOPYYUJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O6/c1-17(2,3)26-16(23)19-9-7-18(8-10-19)12-5-6-13(15(21)22)14(11-12)20(4,24)25/h5-6,11H,7-10H2,1-4H3,(H,21,22)/q-1.
What are the key properties of [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium?
[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium has a molecular weight of 366.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium is sourced from PubChem (CID 163429009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).