2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole

C14H18N2O — CID 84793711

IUPAC2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)ccc1CC1CCNC1
InChIInChI=1S/C14H18N2O/c1-3-13(14-16-7-8-17-14)4-2-11(1)9-12-5-6-15-10-12/h1-4,12,15H,5-10H2
InChIKeyLEKQYHDJTZEVMY-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.62
Rot. Bonds3

About 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole

2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 84793711) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID84793711
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESc1cc(C2=NCCO2)ccc1CC1CCNC1
InChIInChI=1S/C14H18N2O/c1-3-13(14-16-7-8-17-14)4-2-11(1)9-12-5-6-15-10-12/h1-4,12,15H,5-10H2
InChIKeyLEKQYHDJTZEVMY-UHFFFAOYSA-N
XLogP1.62
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 84793711) is 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole is c1cc(C2=NCCO2)ccc1CC1CCNC1.
What is the InChIKey of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is LEKQYHDJTZEVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-13(14-16-7-8-17-14)4-2-11(1)9-12-5-6-15-10-12/h1-4,12,15H,5-10H2.
What are the key properties of 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole?
2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 230.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 84793711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).