(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole

C14H17N3O3 — CID 24828467

IUPAC(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NC[C@H](CN3CCCC3)O2)cc1
InChIInChI=1S/C14H17N3O3/c18-17(19)12-5-3-11(4-6-12)14-15-9-13(20-14)10-16-7-1-2-8-16/h3-6,13H,1-2,7-10H2/t13-/m1/s1
InChIKeyBDXYIHYRGQQGSU-CYBMUJFWSA-N
MW275.31 g/mol
LogP1.84
Rot. Bonds4

About (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole

(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 24828467) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
PubChem CID24828467
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NC[C@H](CN3CCCC3)O2)cc1
InChIInChI=1S/C14H17N3O3/c18-17(19)12-5-3-11(4-6-12)14-15-9-13(20-14)10-16-7-1-2-8-16/h3-6,13H,1-2,7-10H2/t13-/m1/s1
InChIKeyBDXYIHYRGQQGSU-CYBMUJFWSA-N
XLogP1.84
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole (CID 24828467) is (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole is O=[N+]([O-])c1ccc(C2=NC[C@H](CN3CCCC3)O2)cc1.
What is the InChIKey of (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is BDXYIHYRGQQGSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-17(19)12-5-3-11(4-6-12)14-15-9-13(20-14)10-16-7-1-2-8-16/h3-6,13H,1-2,7-10H2/t13-/m1/s1.
What are the key properties of (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 275.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 24828467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).