tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate

C19H26N4O3 — CID 97224735

IUPACtert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNc2cccc(-c3nnco3)c2)C1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(24)23-9-5-6-14(12-23)11-20-16-8-4-7-15(10-16)17-22-21-13-25-17/h4,7-8,10,13-14,20H,5-6,9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyXQZSXMAXKAWAEM-AWEZNQCLSA-N
MW358.44 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 97224735) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate
PubChem CID97224735
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNc2cccc(-c3nnco3)c2)C1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(24)23-9-5-6-14(12-23)11-20-16-8-4-7-15(10-16)17-22-21-13-25-17/h4,7-8,10,13-14,20H,5-6,9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyXQZSXMAXKAWAEM-AWEZNQCLSA-N
XLogP3.80
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 168526338
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(1,2-oxazol-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79489005
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate (CID 97224735) is tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNc2cccc(-c3nnco3)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is XQZSXMAXKAWAEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)26-18(24)23-9-5-6-14(12-23)11-20-16-8-4-7-15(10-16)17-22-21-13-25-17/h4,7-8,10,13-14,20H,5-6,9,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97224735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).