tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate

C17H25N3O6 — CID 174811863

IUPACtert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
SMILESCO[C@@H]1CN(c2ccc([N+](=O)[O-])cc2CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6/c1-17(2,3)26-16(22)19-8-7-18(10-15(19)25-4)14-6-5-13(20(23)24)9-12(14)11-21/h5-6,9,15,21H,7-8,10-11H2,1-4H3/t15-/m1/s1
InChIKeyJASXPKWHXCLEPC-OAHLLOKOSA-N
MW367.40 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate

tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate (PubChem CID 174811863) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
PubChem CID174811863
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Nametert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
SMILESCO[C@@H]1CN(c2ccc([N+](=O)[O-])cc2CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6/c1-17(2,3)26-16(22)19-8-7-18(10-15(19)25-4)14-6-5-13(20(23)24)9-12(14)11-21/h5-6,9,15,21H,7-8,10-11H2,1-4H3/t15-/m1/s1
InChIKeyJASXPKWHXCLEPC-OAHLLOKOSA-N
XLogP2.12
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 118164561
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652834
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
(2S)-4-(2-formyl-5-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71651434
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
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
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate (CID 174811863) is tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate is CO[C@@H]1CN(c2ccc([N+](=O)[O-])cc2CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate?
The InChIKey is JASXPKWHXCLEPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-17(2,3)26-16(22)19-8-7-18(10-15(19)25-4)14-6-5-13(20(23)24)9-12(14)11-21/h5-6,9,15,21H,7-8,10-11H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate is sourced from PubChem (CID 174811863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).