tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate

C20H27FN4O5 — CID 162749059

IUPACtert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
SMILESCn1c(C(O)C[N+](=O)[O-])cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)c(F)cnc21
InChIInChI=1S/C20H27FN4O5/c1-20(2,3)30-19(27)24-7-5-12(6-8-24)17-13-9-15(16(26)11-25(28)29)23(4)18(13)22-10-14(17)21/h9-10,12,16,26H,5-8,11H2,1-4H3
InChIKeyXZHNXZMJLYLBOT-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate (PubChem CID 162749059) has the molecular formula C20H27FN4O5 and a molecular weight of 422.46 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
PubChem CID162749059
Molecular FormulaC20H27FN4O5
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Nametert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
SMILESCn1c(C(O)C[N+](=O)[O-])cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)c(F)cnc21
InChIInChI=1S/C20H27FN4O5/c1-20(2,3)30-19(27)24-7-5-12(6-8-24)17-13-9-15(16(26)11-25(28)29)23(4)18(13)22-10-14(17)21/h9-10,12,16,26H,5-8,11H2,1-4H3
InChIKeyXZHNXZMJLYLBOT-UHFFFAOYSA-N
XLogP3.14
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.14
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 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 175700421
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
CID 155723039
CID 155723039
tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane
CID 177183146
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-(3-methylimidazo[1,2-a]pyridin-7-yl)piperidine-1-carboxylate
CID 144544784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate (CID 162749059) is tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate is Cn1c(C(O)C[N+](=O)[O-])cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)c(F)cnc21.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?
The InChIKey is XZHNXZMJLYLBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O5/c1-20(2,3)30-19(27)24-7-5-12(6-8-24)17-13-9-15(16(26)11-25(28)29)23(4)18(13)22-10-14(17)21/h9-10,12,16,26H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-(1-hydroxy-2-nitroethyl)-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162749059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).