2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole

C18H17N3O3 — CID 97084440

IUPAC2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1N1CCCC[C@@H]1c1nc2ccccc2o1
InChIInChI=1S/C18H17N3O3/c22-21(23)15-9-3-2-8-14(15)20-12-6-5-10-16(20)18-19-13-7-1-4-11-17(13)24-18/h1-4,7-9,11,16H,5-6,10,12H2/t16-/m1/s1
InChIKeySXEYBOOVARTJQO-MRXNPFEDSA-N
MW323.35 g/mol
LogP4.47
Rot. Bonds3

About 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole

2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole (PubChem CID 97084440) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole
PubChem CID97084440
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1N1CCCC[C@@H]1c1nc2ccccc2o1
InChIInChI=1S/C18H17N3O3/c22-21(23)15-9-3-2-8-14(15)20-12-6-5-10-16(20)18-19-13-7-1-4-11-17(13)24-18/h1-4,7-9,11,16H,5-6,10,12H2/t16-/m1/s1
InChIKeySXEYBOOVARTJQO-MRXNPFEDSA-N
XLogP4.47
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
CID 33089272
2-[(2S)-1-(7-chloroquinazolin-4-yl)piperidin-2-yl]-1,3-benzoxazole
CID 97248176
1-[2-[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 71849209
[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 139007285
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 30492994
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
13-nitro-9-oxa-2,11,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene
CID 12568862
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate
CID 175714126
[2-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone
CID 71849215
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole
CID 22495800

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole (CID 97084440) is 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole is O=[N+]([O-])c1ccccc1N1CCCC[C@@H]1c1nc2ccccc2o1.
What is the InChIKey of 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole?
The InChIKey is SXEYBOOVARTJQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-21(23)15-9-3-2-8-14(15)20-12-6-5-10-16(20)18-19-13-7-1-4-11-17(13)24-18/h1-4,7-9,11,16H,5-6,10,12H2/t16-/m1/s1.
What are the key properties of 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole?
2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole has a molecular weight of 323.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 97084440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).