tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate

C18H25N3O6 — CID 118164561

IUPACtert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@H]1CN(c2ccc([N+](=O)[O-])cc2C=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O6/c1-18(2,3)27-17(23)20-8-7-19(10-15(20)12-26-4)16-6-5-14(21(24)25)9-13(16)11-22/h5-6,9,11,15H,7-8,10,12H2,1-4H3/t15-/m1/s1
InChIKeySKUOYTXUYXQHPC-OAHLLOKOSA-N
MW379.41 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 118164561) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
PubChem CID118164561
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nametert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@H]1CN(c2ccc([N+](=O)[O-])cc2C=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O6/c1-18(2,3)27-17(23)20-8-7-19(10-15(20)12-26-4)16-6-5-14(21(24)25)9-13(16)11-22/h5-6,9,11,15H,7-8,10,12H2,1-4H3/t15-/m1/s1
InChIKeySKUOYTXUYXQHPC-OAHLLOKOSA-N
XLogP2.48
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

(2S)-4-(2-formyl-5-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71651434
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
CID 174811863
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
(2S)-4-(4-formyl-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810602
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 (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 134494661
(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810573
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate (CID 118164561) is tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@H]1CN(c2ccc([N+](=O)[O-])cc2C=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate?
The InChIKey is SKUOYTXUYXQHPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-18(2,3)27-17(23)20-8-7-19(10-15(20)12-26-4)16-6-5-14(21(24)25)9-13(16)11-22/h5-6,9,11,15H,7-8,10,12H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118164561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).