hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium

C16H24N3O4+ — CID 158998587

IUPAChydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc([NH2+]O)c2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(11-12)17-22/h4-6,11,17,22H,7-10H2,1-3H3/p+1
InChIKeyJRBBNWASJLHDPQ-UHFFFAOYSA-O
MW322.38 g/mol
LogP0.96
Rot. Bonds2

About hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium

hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium (PubChem CID 158998587) has the molecular formula C16H24N3O4+ and a molecular weight of 322.38 g/mol. Its IUPAC name is hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium.

Molecular Properties

Compound Namehydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
PubChem CID158998587
Molecular FormulaC16H24N3O4+
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Namehydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc([NH2+]O)c2)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(11-12)17-22/h4-6,11,17,22H,7-10H2,1-3H3/p+1
InChIKeyJRBBNWASJLHDPQ-UHFFFAOYSA-O
XLogP0.96
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 36806170
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-(furan-2-carbonyl)piperazine-1-carboxylate
CID 2980350
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734

Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium?
The IUPAC name of hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium (CID 158998587) is hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium.
What is the SMILES notation for hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium?
The canonical SMILES for hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc([NH2+]O)c2)CC1.
What is the InChIKey of hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium?
The InChIKey is JRBBNWASJLHDPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(11-12)17-22/h4-6,11,17,22H,7-10H2,1-3H3/p+1.
What are the key properties of hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium?
hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium has a molecular weight of 322.38 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium is sourced from PubChem (CID 158998587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).