(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C22H22N4O5 — CID 166545198

IUPAC(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCC[C@H]1c1nc(CCc2ccccc2)no1
InChIInChI=1S/C22H22N4O5/c27-22(30-18-12-10-17(11-13-18)26(28)29)25-15-5-4-8-19(25)21-23-20(24-31-21)14-9-16-6-2-1-3-7-16/h1-3,6-7,10-13,19H,4-5,8-9,14-15H2/t19-/m0/s1
InChIKeyFERAVUCISHWMGT-IBGZPJMESA-N
MW422.44 g/mol
LogP4.49
Rot. Bonds6

About (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 166545198) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID166545198
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCC[C@H]1c1nc(CCc2ccccc2)no1
InChIInChI=1S/C22H22N4O5/c27-22(30-18-12-10-17(11-13-18)26(28)29)25-15-5-4-8-19(25)21-23-20(24-31-21)14-9-16-6-2-1-3-7-16/h1-3,6-7,10-13,19H,4-5,8-9,14-15H2/t19-/m0/s1
InChIKeyFERAVUCISHWMGT-IBGZPJMESA-N
XLogP4.49
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545251
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
CID 56728305
cyclopentyl-[2-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91920788
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
CID 99868555
2-[3-(2-anilino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 174238017
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 166545198) is (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCC[C@H]1c1nc(CCc2ccccc2)no1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is FERAVUCISHWMGT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O5/c27-22(30-18-12-10-17(11-13-18)26(28)29)25-15-5-4-8-19(25)21-23-20(24-31-21)14-9-16-6-2-1-3-7-16/h1-3,6-7,10-13,19H,4-5,8-9,14-15H2/t19-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166545198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).