tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate

C17H21BrF2N2O5 — CID 177197205

IUPACtert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)CC1COc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H21BrF2N2O5/c1-16(2,3)27-15(23)21-7-6-17(19,20)9-12(21)10-26-14-5-4-11(22(24)25)8-13(14)18/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyMUWRHZWJOCJVHA-UHFFFAOYSA-N
MW451.26 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 177197205) has the molecular formula C17H21BrF2N2O5 and a molecular weight of 451.26 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID177197205
Molecular FormulaC17H21BrF2N2O5
Molecular Weight451.26 g/mol
Exact Mass450.06
IUPAC Nametert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)CC1COc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H21BrF2N2O5/c1-16(2,3)27-15(23)21-7-6-17(19,20)9-12(21)10-26-14-5-4-11(22(24)25)8-13(14)18/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyMUWRHZWJOCJVHA-UHFFFAOYSA-N
XLogP4.77
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.77
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 (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 170727372
3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 172771702
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 166590031
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 118164561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate (CID 177197205) is tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)CC1COc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is MUWRHZWJOCJVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2N2O5/c1-16(2,3)27-15(23)21-7-6-17(19,20)9-12(21)10-26-14-5-4-11(22(24)25)8-13(14)18/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 451.26 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 177197205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).