[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate

C18H21Cl2N5O5 — CID 69482297

IUPAC[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESC[C@](O)(COC(=O)N1CCN(c2ccc(Cl)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H21Cl2N5O5/c1-18(27,11-24-10-15(25(28)29)21-16(24)20)12-30-17(26)23-8-6-22(7-9-23)14-4-2-13(19)3-5-14/h2-5,10,27H,6-9,11-12H2,1H3/t18-/m1/s1
InChIKeyJHEAVFLKZLZNDN-GOSISDBHSA-N
MW458.30 g/mol
LogP2.81
Rot. Bonds6

About [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate

[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate (PubChem CID 69482297) has the molecular formula C18H21Cl2N5O5 and a molecular weight of 458.30 g/mol. Its IUPAC name is [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
PubChem CID69482297
Molecular FormulaC18H21Cl2N5O5
Molecular Weight458.30 g/mol
Exact Mass457.09
IUPAC Name[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESC[C@](O)(COC(=O)N1CCN(c2ccc(Cl)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H21Cl2N5O5/c1-18(27,11-24-10-15(25(28)29)21-16(24)20)12-30-17(26)23-8-6-22(7-9-23)14-4-2-13(19)3-5-14/h2-5,10,27H,6-9,11-12H2,1H3/t18-/m1/s1
InChIKeyJHEAVFLKZLZNDN-GOSISDBHSA-N
XLogP2.81
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
CID 23080233
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23081591
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 130362833
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
CID 69479628
1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
CID 23081517
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
CID 69479606
ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 70873645
2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526630
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 10008004
tert-butyl 4-[4-[4-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methoxy]phenyl]phenyl]piperazine-1-carboxylate
CID 70874289

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate (CID 69482297) is [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate is C[C@](O)(COC(=O)N1CCN(c2ccc(Cl)cc2)CC1)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is JHEAVFLKZLZNDN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21Cl2N5O5/c1-18(27,11-24-10-15(25(28)29)21-16(24)20)12-30-17(26)23-8-6-22(7-9-23)14-4-2-13(19)3-5-14/h2-5,10,27H,6-9,11-12H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate?
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 458.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 69482297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).