tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate

C22H33N3O4 — CID 142248629

IUPACtert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(26)24-11-9-16(10-12-24)15-23(4)19-7-5-17-6-8-20(25(27)28)14-18(17)13-19/h6,8,14,16,19H,5,7,9-13,15H2,1-4H3
InChIKeyOZJQJKVDAZZTCQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 142248629) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID142248629
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nametert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(26)24-11-9-16(10-12-24)15-23(4)19-7-5-17-6-8-20(25(27)28)14-18(17)13-19/h6,8,14,16,19H,5,7,9-13,15H2,1-4H3
InChIKeyOZJQJKVDAZZTCQ-UHFFFAOYSA-N
XLogP4.03
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane
CID 142248599
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane
CID 142248616
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl (3S)-3-[[methyl-(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167617
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
CID 166060976
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate (CID 142248629) is tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is OZJQJKVDAZZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)29-21(26)24-11-9-16(10-12-24)15-23(4)19-7-5-17-6-8-20(25(27)28)14-18(17)13-19/h6,8,14,16,19H,5,7,9-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142248629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).