(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C16H23N3O2 — CID 70761393

IUPAC(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCCc1cnc(C)nc1N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C16H23N3O2/c1-3-4-12-7-17-10(2)18-15(12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyHLPGGNMVSSGPCX-UONOGXRCSA-N
MW289.38 g/mol
LogP2.28
Rot. Bonds5

About (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 70761393) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID70761393
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCCc1cnc(C)nc1N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C16H23N3O2/c1-3-4-12-7-17-10(2)18-15(12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyHLPGGNMVSSGPCX-UONOGXRCSA-N
XLogP2.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 70761393) is (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CCCc1cnc(C)nc1N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is HLPGGNMVSSGPCX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-4-12-7-17-10(2)18-15(12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70761393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).