(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid

C16H21N3O3S — CID 120978490

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C16H21N3O3S/c1-9-5-10(2)18-16(17-9)23-8-14(20)19-6-12(11-3-4-11)13(7-19)15(21)22/h5,11-13H,3-4,6-8H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyREULRAJEVHCZOZ-OLZOCXBDSA-N
MW335.43 g/mol
LogP1.75
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978490) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978490
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C16H21N3O3S/c1-9-5-10(2)18-16(17-9)23-8-14(20)19-6-12(11-3-4-11)13(7-19)15(21)22/h5,11-13H,3-4,6-8H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyREULRAJEVHCZOZ-OLZOCXBDSA-N
XLogP1.75
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-cyclopropyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 86283495
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114715
(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979605
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
(3R,4R)-4-cyclopropyl-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 120978830
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 8729972
(3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 120979780
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2-methylmorpholin-4-yl)ethanone
CID 24577928

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid (CID 120978490) is (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid is Cc1cc(C)nc(SCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)n1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is REULRAJEVHCZOZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-9-5-10(2)18-16(17-9)23-8-14(20)19-6-12(11-3-4-11)13(7-19)15(21)22/h5,11-13H,3-4,6-8H2,1-2H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).