4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C18H24N4O2 — CID 134699583

IUPAC4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCO[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C18H24N4O2/c1-12-5-17(24-20-12)7-15-10-22(11-18(15)23-4)9-14-6-16(8-19)21(3)13(14)2/h5-6,15,18H,7,9-11H2,1-4H3/t15-,18+/m1/s1
InChIKeyUZSZDKALAMQZMD-QAPCUYQASA-N
MW328.42 g/mol
LogP2.19
Rot. Bonds5

About 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 134699583) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID134699583
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCO[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C18H24N4O2/c1-12-5-17(24-20-12)7-15-10-22(11-18(15)23-4)9-14-6-16(8-19)21(3)13(14)2/h5-6,15,18H,7,9-11H2,1-4H3/t15-,18+/m1/s1
InChIKeyUZSZDKALAMQZMD-QAPCUYQASA-N
XLogP2.19
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 134699583) is 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CO[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is UZSZDKALAMQZMD-QAPCUYQASA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-5-17(24-20-12)7-15-10-22(11-18(15)23-4)9-14-6-16(8-19)21(3)13(14)2/h5-6,15,18H,7,9-11H2,1-4H3/t15-,18+/m1/s1.
What are the key properties of 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 134699583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).