(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C18H21N3O3 — CID 95311589

IUPAC(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-11-15(12(2)20(3)19-11)10-21-16(22)9-14(18(23)24)17(21)13-7-5-4-6-8-13/h4-8,14,17H,9-10H2,1-3H3,(H,23,24)/t14-,17-/m0/s1
InChIKeyCRRMOPJWLKVYET-YOEHRIQHSA-N
MW327.38 g/mol
LogP2.21
Rot. Bonds4

About (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 95311589) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID95311589
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-11-15(12(2)20(3)19-11)10-21-16(22)9-14(18(23)24)17(21)13-7-5-4-6-8-13/h4-8,14,17H,9-10H2,1-3H3,(H,23,24)/t14-,17-/m0/s1
InChIKeyCRRMOPJWLKVYET-YOEHRIQHSA-N
XLogP2.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 95311589) is (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CRRMOPJWLKVYET-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-15(12(2)20(3)19-11)10-21-16(22)9-14(18(23)24)17(21)13-7-5-4-6-8-13/h4-8,14,17H,9-10H2,1-3H3,(H,23,24)/t14-,17-/m0/s1.
What are the key properties of (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95311589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).