tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate

C20H32FN3O4 — CID 168595044

IUPACtert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(F)cc2NCC(O)CO)CC1
InChIInChI=1S/C20H32FN3O4/c1-20(2,3)28-19(27)24-8-6-14(7-9-24)11-22-17-5-4-15(21)10-18(17)23-12-16(26)13-25/h4-5,10,14,16,22-23,25-26H,6-9,11-13H2,1-3H3
InChIKeyWOCKHOYVYURSPL-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.65
Rot. Bonds7

About tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate (PubChem CID 168595044) has the molecular formula C20H32FN3O4 and a molecular weight of 397.49 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
PubChem CID168595044
Molecular FormulaC20H32FN3O4
Molecular Weight397.49 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(F)cc2NCC(O)CO)CC1
InChIInChI=1S/C20H32FN3O4/c1-20(2,3)28-19(27)24-8-6-14(7-9-24)11-22-17-5-4-15(21)10-18(17)23-12-16(26)13-25/h4-5,10,14,16,22-23,25-26H,6-9,11-13H2,1-3H3
InChIKeyWOCKHOYVYURSPL-UHFFFAOYSA-N
XLogP2.65
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate (CID 168595044) is tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(F)cc2NCC(O)CO)CC1.
What is the InChIKey of tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate?
The InChIKey is WOCKHOYVYURSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O4/c1-20(2,3)28-19(27)24-8-6-14(7-9-24)11-22-17-5-4-15(21)10-18(17)23-12-16(26)13-25/h4-5,10,14,16,22-23,25-26H,6-9,11-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168595044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).