tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate

C20H28N2O7 — CID 139991793

IUPACtert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)COc1ccc(CN2CCCCC2C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(24)15-7-5-6-10-21(15)12-14-8-9-17(16(11-14)22(25)26)28-13-18(23)27-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3
InChIKeyNPFHWZWXDLBLQX-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.84
Rot. Bonds7

About tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate

tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate (PubChem CID 139991793) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
PubChem CID139991793
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Nametert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)COc1ccc(CN2CCCCC2C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(24)15-7-5-6-10-21(15)12-14-8-9-17(16(11-14)22(25)26)28-13-18(23)27-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3
InChIKeyNPFHWZWXDLBLQX-UHFFFAOYSA-N
XLogP2.84
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837252
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate (CID 139991793) is tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate is COC(=O)COc1ccc(CN2CCCCC2C(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate?
The InChIKey is NPFHWZWXDLBLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-20(2,3)29-19(24)15-7-5-6-10-21(15)12-14-8-9-17(16(11-14)22(25)26)28-13-18(23)27-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3.
What are the key properties of tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate?
tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 139991793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).