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

C17H25N3O5 — CID 118164424

IUPACtert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-12-10-18(7-8-19(12)16(22)25-17(2,3)4)15-6-5-14(20(23)24)9-13(15)11-21/h5-6,9,12,21H,7-8,10-11H2,1-4H3
InChIKeyYWBRAHSVHDKGOY-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.53
Rot. Bonds3

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

tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118164424) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
PubChem CID118164424
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-12-10-18(7-8-19(12)16(22)25-17(2,3)4)15-6-5-14(20(23)24)9-13(15)11-21/h5-6,9,12,21H,7-8,10-11H2,1-4H3
InChIKeyYWBRAHSVHDKGOY-UHFFFAOYSA-N
XLogP2.53
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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 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
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-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 118164561
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
(2S)-4-(2-formyl-5-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71651434
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate (CID 118164424) is tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ccc([N+](=O)[O-])cc2CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YWBRAHSVHDKGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-12-10-18(7-8-19(12)16(22)25-17(2,3)4)15-6-5-14(20(23)24)9-13(15)11-21/h5-6,9,12,21H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).