tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate

C23H29FN2O5 — CID 118359725

IUPACtert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)OC(C)(C)C)CC2C#N)cc1F
InChIInChI=1S/C23H29FN2O5/c1-23(2,3)31-22(28)26-8-7-15(16(11-25)12-26)13-30-20-10-19(24)18(21(27)29-4)9-17(20)14-5-6-14/h9-10,14-16H,5-8,12-13H2,1-4H3
InChIKeyQCGSNDHODMYBNP-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 118359725) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
PubChem CID118359725
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Nametert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)OC(C)(C)C)CC2C#N)cc1F
InChIInChI=1S/C23H29FN2O5/c1-23(2,3)31-22(28)26-8-7-15(16(11-25)12-26)13-30-20-10-19(24)18(21(27)29-4)9-17(20)14-5-6-14/h9-10,14-16H,5-8,12-13H2,1-4H3
InChIKeyQCGSNDHODMYBNP-UHFFFAOYSA-N
XLogP4.27
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 3-[[2-cyclopropyl-5-fluoro-4-[[methoxysulfanyl(methyl)amino]carbamoyl]phenoxy]methyl]azetidine-1-carboxylate
CID 144850483
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
CID 130457741
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylazetidin-3-yl)methoxy]benzoate
CID 118353600
tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
CID 155142093
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate (CID 118359725) is tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate is COC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)OC(C)(C)C)CC2C#N)cc1F.
What is the InChIKey of tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is QCGSNDHODMYBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-23(2,3)31-22(28)26-8-7-15(16(11-25)12-26)13-30-20-10-19(24)18(21(27)29-4)9-17(20)14-5-6-14/h9-10,14-16H,5-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 432.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118359725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).