tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate

C20H31N3O6 — CID 75519418

IUPACtert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate
SMILESCOC1CCN(CCOc2ccccc2[N+](=O)[O-])C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O6/c1-20(2,3)29-19(24)21-14-15-13-16(27-4)9-10-22(15)11-12-28-18-8-6-5-7-17(18)23(25)26/h5-8,15-16H,9-14H2,1-4H3,(H,21,24)
InChIKeyNLIMULGZCVRILZ-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.98
Rot. Bonds8

About tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate (PubChem CID 75519418) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate
PubChem CID75519418
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Nametert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate
SMILESCOC1CCN(CCOc2ccccc2[N+](=O)[O-])C(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O6/c1-20(2,3)29-19(24)21-14-15-13-16(27-4)9-10-22(15)11-12-28-18-8-6-5-7-17(18)23(25)26/h5-8,15-16H,9-14H2,1-4H3,(H,21,24)
InChIKeyNLIMULGZCVRILZ-UHFFFAOYSA-N
XLogP2.98
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
2-(5-methylthiophen-2-yl)-1-[2-(2-nitrophenoxy)ethyl]pyrrolidine
CID 86953318
tert-butyl N-[[1-[2-(4-methoxyphenoxy)ethyl]-4-methylpiperazin-2-yl]methyl]carbamate
CID 71847965
tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
CID 165374431
N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide
CID 87012607
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
tert-butyl N-[[1-(2-methoxyethyl)piperidin-2-yl]methyl]carbamate
CID 60606736
N-[2-(cycloheptylamino)ethyl]-3-(2-nitrophenoxy)propanamide
CID 119620500
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate (CID 75519418) is tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate is COC1CCN(CCOc2ccccc2[N+](=O)[O-])C(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is NLIMULGZCVRILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-20(2,3)29-19(24)21-14-15-13-16(27-4)9-10-22(15)11-12-28-18-8-6-5-7-17(18)23(25)26/h5-8,15-16H,9-14H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 409.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methoxy-1-[2-(2-nitrophenoxy)ethyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 75519418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).