tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate

C20H27FN2O6 — CID 95850255

IUPACtert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate
SMILESCOC(=O)CC[C@]1([N+](=O)[O-])CCCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O6/c1-19(2,3)29-18(25)22-13-5-11-20(23(26)27,12-10-16(24)28-4)17(22)14-6-8-15(21)9-7-14/h6-9,17H,5,10-13H2,1-4H3/t17-,20-/m1/s1
InChIKeyFNRBYCFAKIUMOT-YLJYHZDGSA-N
MW410.44 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate

tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate (PubChem CID 95850255) has the molecular formula C20H27FN2O6 and a molecular weight of 410.44 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate
PubChem CID95850255
Molecular FormulaC20H27FN2O6
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Nametert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate
SMILESCOC(=O)CC[C@]1([N+](=O)[O-])CCCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O6/c1-19(2,3)29-18(25)22-13-5-11-20(23(26)27,12-10-16(24)28-4)17(22)14-6-8-15(21)9-7-14/h6-9,17H,5,10-13H2,1-4H3/t17-,20-/m1/s1
InChIKeyFNRBYCFAKIUMOT-YLJYHZDGSA-N
XLogP3.87
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate
CID 46951293
tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774875
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
tert-butyl 2-(4-cyanophenyl)-3-methoxy-3-trimethylsilyloxypiperidine-1-carboxylate
CID 11418283
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
CID 70290292
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549
sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
CID 175932527
tert-butyl 2-[[(4-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxylate
CID 23450132
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate (CID 95850255) is tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate is COC(=O)CC[C@]1([N+](=O)[O-])CCCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate?
The InChIKey is FNRBYCFAKIUMOT-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H27FN2O6/c1-19(2,3)29-18(25)22-13-5-11-20(23(26)27,12-10-16(24)28-4)17(22)14-6-8-15(21)9-7-14/h6-9,17H,5,10-13H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate?
tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate is sourced from PubChem (CID 95850255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).