tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate

C33H46N6O11 — CID 158163058

IUPACtert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1CO.COC(=O)C1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O6.C16H23N3O5/c1-17(2,3)26-16(22)19-10-9-18(11-14(19)15(21)25-4)12-5-7-13(8-6-12)20(23)24;1-16(2,3)24-15(21)18-9-8-17(10-14(18)11-20)12-4-6-13(7-5-12)19(22)23/h5-8,14H,9-11H2,1-4H3;4-7,14,20H,8-11H2,1-3H3
InChIKeyFWNAAAXPCKVDPQ-UHFFFAOYSA-N
MW702.76 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate

tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate (PubChem CID 158163058) has the molecular formula C33H46N6O11 and a molecular weight of 702.76 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
PubChem CID158163058
Molecular FormulaC33H46N6O11
Molecular Weight702.76 g/mol
Exact Mass702.32
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1CO.COC(=O)C1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N3O6.C16H23N3O5/c1-17(2,3)26-16(22)19-10-9-18(11-14(19)15(21)25-4)12-5-7-13(8-6-12)20(23)24;1-16(2,3)24-15(21)18-9-8-17(10-14(18)11-20)12-4-6-13(7-5-12)19(22)23/h5-8,14H,9-11H2,1-4H3;4-7,14,20H,8-11H2,1-3H3
InChIKeyFWNAAAXPCKVDPQ-UHFFFAOYSA-N
XLogP4.21
TPSA198.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
CID 67516677
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 118164561
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CID 166143206
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CID 174086040
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CID 162029608
tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
CID 174811863
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CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
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CID 129387382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate?
The IUPAC name of 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) is tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1CO.COC(=O)C1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate?
The InChIKey is FWNAAAXPCKVDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6.C16H23N3O5/c1-17(2,3)26-16(22)19-10-9-18(11-14(19)15(21)25-4)12-5-7-13(8-6-12)20(23)24;1-16(2,3)24-15(21)18-9-8-17(10-14(18)11-20)12-4-6-13(7-5-12)19(22)23/h5-8,14H,9-11H2,1-4H3;4-7,14,20H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate?
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate has a molecular weight of 702.76 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate is sourced from PubChem (CID 158163058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).