(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C16H23N3O2 — CID 164632400

IUPAC(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCCCc1cc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ncn1
InChIInChI=1S/C16H23N3O2/c1-2-3-4-12-7-15(18-10-17-12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,10-11,13-14H,2-6,8-9H2,1H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyYDPCCILCNJYPME-KGLIPLIRSA-N
MW289.38 g/mol
LogP2.37
Rot. Bonds6

About (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 164632400) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID164632400
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCCCc1cc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ncn1
InChIInChI=1S/C16H23N3O2/c1-2-3-4-12-7-15(18-10-17-12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,10-11,13-14H,2-6,8-9H2,1H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyYDPCCILCNJYPME-KGLIPLIRSA-N
XLogP2.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 164632400) is (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid is CCCCc1cc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ncn1.
What is the InChIKey of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is YDPCCILCNJYPME-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-4-12-7-15(18-10-17-12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,10-11,13-14H,2-6,8-9H2,1H3,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164632400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).