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

C20H26N4O4 — CID 162376389

IUPACtert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2OCC[C@H]2c2cncc(C#N)c2)CC1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)23-7-4-15(5-8-23)18(25)24-17(6-9-27-24)16-10-14(11-21)12-22-13-16/h10,12-13,15,17H,4-9H2,1-3H3/t17-/m0/s1
InChIKeyXNWWOWNMKSEPJN-KRWDZBQOSA-N
MW386.45 g/mol
LogP2.81
Rot. Bonds2

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

tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate (PubChem CID 162376389) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
PubChem CID162376389
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nametert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2OCC[C@H]2c2cncc(C#N)c2)CC1
InChIInChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)23-7-4-15(5-8-23)18(25)24-17(6-9-27-24)16-10-14(11-21)12-22-13-16/h10,12-13,15,17H,4-9H2,1-3H3/t17-/m0/s1
InChIKeyXNWWOWNMKSEPJN-KRWDZBQOSA-N
XLogP2.81
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376580
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773
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 (3R,4R)-3-fluoro-4-[(3S)-3-(5-isocyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 168839024
6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175931809
2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxamide
CID 162376527
[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
CID 172582981
5-[(3S)-2-(4-methylpiperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376329
5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172581548
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl (3S)-3-(3-cyano-5-fluoro-4-methylphenyl)-1,2-oxazolidine-2-carboxylate
CID 168823433
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate (CID 162376389) is tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2OCC[C@H]2c2cncc(C#N)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
The InChIKey is XNWWOWNMKSEPJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)23-7-4-15(5-8-23)18(25)24-17(6-9-27-24)16-10-14(11-21)12-22-13-16/h10,12-13,15,17H,4-9H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 162376389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).