(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid

C16H15N3O3 — CID 167966048

IUPAC(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ncccn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H15N3O3/c20-15(14-17-7-4-8-18-14)19-9-12(13(10-19)16(21)22)11-5-2-1-3-6-11/h1-8,12-13H,9-10H2,(H,21,22)/t12-,13-/m1/s1
InChIKeyWRXTXAGXWWADSG-CHWSQXEVSA-N
MW297.31 g/mol
LogP1.42
Rot. Bonds3

About (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 167966048) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID167966048
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ncccn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H15N3O3/c20-15(14-17-7-4-8-18-14)19-9-12(13(10-19)16(21)22)11-5-2-1-3-6-11/h1-8,12-13H,9-10H2,(H,21,22)/t12-,13-/m1/s1
InChIKeyWRXTXAGXWWADSG-CHWSQXEVSA-N
XLogP1.42
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70716066
(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 138039159
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 126817902
(3S,4R)-1,4-diphenylpyrrolidine-3-carboxylic acid
CID 162471093
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70761952

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 167966048) is (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ncccn2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WRXTXAGXWWADSG-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-15(14-17-7-4-8-18-14)19-9-12(13(10-19)16(21)22)11-5-2-1-3-6-11/h1-8,12-13H,9-10H2,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167966048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).