tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate

C25H32N2O7 — CID 118913716

IUPACtert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate
SMILESCOCc1cccc([N+](=O)[O-])c1COc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H32N2O7/c1-25(2,3)34-24(28)26-14-12-21(13-15-26)33-20-10-8-19(9-11-20)32-17-22-18(16-31-4)6-5-7-23(22)27(29)30/h5-11,21H,12-17H2,1-4H3
InChIKeyOMOCKGQLEWNHHA-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.10
Rot. Bonds8

About tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate (PubChem CID 118913716) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate
PubChem CID118913716
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Nametert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate
SMILESCOCc1cccc([N+](=O)[O-])c1COc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H32N2O7/c1-25(2,3)34-24(28)26-14-12-21(13-15-26)33-20-10-8-19(9-11-20)32-17-22-18(16-31-4)6-5-7-23(22)27(29)30/h5-11,21H,12-17H2,1-4H3
InChIKeyOMOCKGQLEWNHHA-UHFFFAOYSA-N
XLogP5.10
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
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 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate
CID 139910728
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate (CID 118913716) is tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate is COCc1cccc([N+](=O)[O-])c1COc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate?
The InChIKey is OMOCKGQLEWNHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-25(2,3)34-24(28)26-14-12-21(13-15-26)33-20-10-8-19(9-11-20)32-17-22-18(16-31-4)6-5-7-23(22)27(29)30/h5-11,21H,12-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118913716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).