tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate

C21H34N2O5Si — CID 23659015

IUPACtert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(C[Si](C)(C)C)cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34N2O5Si/c1-15-12-18(23(25)26)16(14-29(5,6)7)13-19(15)27-17-8-10-22(11-9-17)20(24)28-21(2,3)4/h12-13,17H,8-11,14H2,1-7H3
InChIKeyJJSOSAULLVQRND-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 23659015) has the molecular formula C21H34N2O5Si and a molecular weight of 422.60 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
PubChem CID23659015
Molecular FormulaC21H34N2O5Si
Molecular Weight422.60 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(C[Si](C)(C)C)cc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34N2O5Si/c1-15-12-18(23(25)26)16(14-29(5,6)7)13-19(15)27-17-8-10-22(11-9-17)20(24)28-21(2,3)4/h12-13,17H,8-11,14H2,1-7H3
InChIKeyJJSOSAULLVQRND-UHFFFAOYSA-N
XLogP5.10
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

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CID 118429685
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CID 75993955
tert-butyl 4-[(6-hydroxy-2-methyl-1H-benzimidazol-5-yl)oxy]piperidine-1-carboxylate
CID 22100795
tert-butyl 4-[(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)oxy]piperidine-1-carboxylate
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tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate
CID 142635894
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate (CID 23659015) is tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate is Cc1cc([N+](=O)[O-])c(C[Si](C)(C)C)cc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is JJSOSAULLVQRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5Si/c1-15-12-18(23(25)26)16(14-29(5,6)7)13-19(15)27-17-8-10-22(11-9-17)20(24)28-21(2,3)4/h12-13,17H,8-11,14H2,1-7H3.
What are the key properties of tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 422.60 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 23659015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).