tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate

C22H28ClN5O5 — CID 178116179

IUPACtert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(Oc3c(Cl)cnc(N)c3[N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28ClN5O5/c1-5-14-13-26(10-11-27(14)21(29)33-22(2,3)4)15-6-8-16(9-7-15)32-19-17(23)12-25-20(24)18(19)28(30)31/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,24,25)/t14-/m0/s1
InChIKeyCUCCVTLEXJHHCG-AWEZNQCLSA-N
MW477.95 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate (PubChem CID 178116179) has the molecular formula C22H28ClN5O5 and a molecular weight of 477.95 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate
PubChem CID178116179
Molecular FormulaC22H28ClN5O5
Molecular Weight477.95 g/mol
Exact Mass477.18
IUPAC Nametert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(Oc3c(Cl)cnc(N)c3[N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28ClN5O5/c1-5-14-13-26(10-11-27(14)21(29)33-22(2,3)4)15-6-8-16(9-7-15)32-19-17(23)12-25-20(24)18(19)28(30)31/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,24,25)/t14-/m0/s1
InChIKeyCUCCVTLEXJHHCG-AWEZNQCLSA-N
XLogP4.85
TPSA124.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.85
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

tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
CID 174086038
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate
CID 123885365
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate (CID 178116179) is tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate is CC[C@H]1CN(c2ccc(Oc3c(Cl)cnc(N)c3[N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate?
The InChIKey is CUCCVTLEXJHHCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28ClN5O5/c1-5-14-13-26(10-11-27(14)21(29)33-22(2,3)4)15-6-8-16(9-7-15)32-19-17(23)12-25-20(24)18(19)28(30)31/h6-9,12,14H,5,10-11,13H2,1-4H3,(H2,24,25)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate has a molecular weight of 477.95 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 178116179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).