1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

C18H23N3O2 — CID 119483167

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCC(CN)C3)o2)cc1
InChIInChI=1S/C18H23N3O2/c1-13-2-4-15(5-3-13)16-11-20-17(23-16)6-7-18(22)21-9-8-14(10-19)12-21/h2-5,11,14H,6-10,12,19H2,1H3
InChIKeyUIOSRVRJRSDYSB-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.39
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 119483167) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID119483167
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCC(CN)C3)o2)cc1
InChIInChI=1S/C18H23N3O2/c1-13-2-4-15(5-3-13)16-11-20-17(23-16)6-7-18(22)21-9-8-14(10-19)12-21/h2-5,11,14H,6-10,12,19H2,1H3
InChIKeyUIOSRVRJRSDYSB-UHFFFAOYSA-N
XLogP2.39
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (CID 119483167) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is Cc1ccc(-c2cnc(CCC(=O)N3CCC(CN)C3)o2)cc1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is UIOSRVRJRSDYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-2-4-15(5-3-13)16-11-20-17(23-16)6-7-18(22)21-9-8-14(10-19)12-21/h2-5,11,14H,6-10,12,19H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 119483167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).