tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate

C18H26N2O4 — CID 172578298

IUPACtert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-13-11-16(20(22)23)6-5-15(13)12-14-7-9-19(10-8-14)17(21)24-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyIBPULEFSLHRKHS-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate (PubChem CID 172578298) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
PubChem CID172578298
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-13-11-16(20(22)23)6-5-15(13)12-14-7-9-19(10-8-14)17(21)24-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyIBPULEFSLHRKHS-UHFFFAOYSA-N
XLogP4.09
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
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tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
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CID 151002696
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102050218
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate (CID 172578298) is tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate is Cc1cc([N+](=O)[O-])ccc1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is IBPULEFSLHRKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-11-16(20(22)23)6-5-15(13)12-14-7-9-19(10-8-14)17(21)24-18(2,3)4/h5-6,11,14H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172578298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).