(3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one

C14H21N3O2 — CID 98765643

IUPAC(3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one
SMILESCc1cc(C)n(C[C@H]2CCCN2[C@H]2CCOC2=O)n1
InChIInChI=1S/C14H21N3O2/c1-10-8-11(2)17(15-10)9-12-4-3-6-16(12)13-5-7-19-14(13)18/h8,12-13H,3-7,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyNKARYDGFYXGRKW-OLZOCXBDSA-N
MW263.34 g/mol
LogP1.28
Rot. Bonds3

About (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one

(3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one (PubChem CID 98765643) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one
PubChem CID98765643
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one
SMILESCc1cc(C)n(C[C@H]2CCCN2[C@H]2CCOC2=O)n1
InChIInChI=1S/C14H21N3O2/c1-10-8-11(2)17(15-10)9-12-4-3-6-16(12)13-5-7-19-14(13)18/h8,12-13H,3-7,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyNKARYDGFYXGRKW-OLZOCXBDSA-N
XLogP1.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one?
The IUPAC name of (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one (CID 98765643) is (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one is Cc1cc(C)n(C[C@H]2CCCN2[C@H]2CCOC2=O)n1.
What is the InChIKey of (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one?
The InChIKey is NKARYDGFYXGRKW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-8-11(2)17(15-10)9-12-4-3-6-16(12)13-5-7-19-14(13)18/h8,12-13H,3-7,9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one?
(3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]oxolan-2-one is sourced from PubChem (CID 98765643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).