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

C18H27N3O5 — CID 118164550

IUPACtert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H27N3O5/c1-13-11-19(8-9-20(13)17(22)26-18(2,3)4)16-7-6-15(21(23)24)10-14(16)12-25-5/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyYNORUNOTKBUWLY-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.19
Rot. Bonds4

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

tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118164550) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
PubChem CID118164550
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
SMILESCOCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H27N3O5/c1-13-11-19(8-9-20(13)17(22)26-18(2,3)4)16-7-6-15(21(23)24)10-14(16)12-25-5/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyYNORUNOTKBUWLY-UHFFFAOYSA-N
XLogP3.19
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
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-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
CID 174811863
tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 118164561
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
(2S)-4-(2-formyl-5-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71651434
N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
CID 97098495
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652834
N-(4-chlorophenyl)-2-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]acetamide
CID 133418133
3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341416
2-(2,4-dimethylphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]morpholine
CID 133341079
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate (CID 118164550) is tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate is COCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YNORUNOTKBUWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-13-11-19(8-9-20(13)17(22)26-18(2,3)4)16-7-6-15(21(23)24)10-14(16)12-25-5/h6-7,10,13H,8-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118164550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).