tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate

C20H25FN4O4 — CID 168839024

IUPACtert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cncc([C@@H]2CCON2C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)c1
InChIInChI=1S/C20H25FN4O4/c1-20(2,3)29-19(27)24-7-5-15(16(21)12-24)18(26)25-17(6-8-28-25)13-9-14(22-4)11-23-10-13/h9-11,15-17H,5-8,12H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyURADVKNIUOGOPS-ULQDDVLXSA-N
MW404.44 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate (PubChem CID 168839024) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
PubChem CID168839024
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cncc([C@@H]2CCON2C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)c1
InChIInChI=1S/C20H25FN4O4/c1-20(2,3)29-19(27)24-7-5-15(16(21)12-24)18(26)25-17(6-8-28-25)13-9-14(22-4)11-23-10-13/h9-11,15-17H,5-8,12H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyURADVKNIUOGOPS-ULQDDVLXSA-N
XLogP3.43
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,4S)-3-fluoro-4-[3-(2,3,5-trifluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 155668576
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
tert-butyl 4-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376580
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3S,4R)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 155250730
1-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethyl-3-(trifluoromethoxy)propan-1-one
CID 129188877
1-[(3S)-3-(5-fluoro-3-pyridinyl)-1,2-oxazolidin-2-yl]-2,2-dimethylpropan-1-one
CID 129188882
tert-butyl (3R)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carboxylate;5-[(3R)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175877325
tert-butyl 3-(5-fluoro-4-methyl-3-pyridinyl)-1,2-oxazolidine-2-carboxylate
CID 175447838
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate (CID 168839024) is tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate is [C-]#[N+]c1cncc([C@@H]2CCON2C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The InChIKey is URADVKNIUOGOPS-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-20(2,3)29-19(27)24-7-5-15(16(21)12-24)18(26)25-17(6-8-28-25)13-9-14(22-4)11-23-10-13/h9-11,15-17H,5-8,12H2,1-3H3/t15-,16-,17-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 168839024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).