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

C14H17N3O3 — CID 24828752

IUPAC(4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(C2=N[C@@H](CN3CCCC3)CO2)cc1
InChIInChI=1S/C14H17N3O3/c18-17(19)13-5-3-11(4-6-13)14-15-12(10-20-14)9-16-7-1-2-8-16/h3-6,12H,1-2,7-10H2/t12-/m0/s1
InChIKeyVOHNUMIZWJFFPS-LBPRGKRZSA-N
MW275.31 g/mol
LogP1.84
Rot. Bonds4

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

(4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 24828752) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
PubChem CID24828752
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(C2=N[C@@H](CN3CCCC3)CO2)cc1
InChIInChI=1S/C14H17N3O3/c18-17(19)13-5-3-11(4-6-13)14-15-12(10-20-14)9-16-7-1-2-8-16/h3-6,12H,1-2,7-10H2/t12-/m0/s1
InChIKeyVOHNUMIZWJFFPS-LBPRGKRZSA-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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Related Compounds

2-(4-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 244028
(4R)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 24828464
(5S)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 24828467
N-ethyl-N-[[(4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
CID 24828470
(5R)-2-(4-nitrophenyl)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 24828603
N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
CID 24828608
N-ethyl-N-[[(5S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl]ethanamine
CID 24828746
N-ethyl-N-[[(5R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl]ethanamine
CID 24828756
Oxazolidine, 3-methyl-2-(p-nitrophenyl)-
CID 218557
[(4S,5S)-2-(4-Nitro-phenyl)-5-vinyl-4,5-dihydro-oxazol-4-yl]-methanol
CID 44394886
2-(2-Nitrophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 44414815
4,4-dimethyl-2-(4-nitrophenyl)-5H-1,3-oxazole
CID 639990

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole (CID 24828752) is (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole is O=[N+]([O-])c1ccc(C2=N[C@@H](CN3CCCC3)CO2)cc1.
What is the InChIKey of (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is VOHNUMIZWJFFPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-17(19)13-5-3-11(4-6-13)14-15-12(10-20-14)9-16-7-1-2-8-16/h3-6,12H,1-2,7-10H2/t12-/m0/s1.
What are the key properties of (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole?
(4S)-2-(4-nitrophenyl)-4-(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 (4S)-2-(4-nitrophenyl)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 24828752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).