(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C12H17N3O2 — CID 122059787

IUPAC(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1cc(N2CCC[C@H]2C(=O)O)ncn1
InChIInChI=1S/C12H17N3O2/c1-8(2)9-6-11(14-7-13-9)15-5-3-4-10(15)12(16)17/h6-8,10H,3-5H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyGDMALXZYLZQWJQ-JTQLQIEISA-N
MW235.29 g/mol
LogP1.65
Rot. Bonds3

About (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 122059787) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID122059787
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)c1cc(N2CCC[C@H]2C(=O)O)ncn1
InChIInChI=1S/C12H17N3O2/c1-8(2)9-6-11(14-7-13-9)15-5-3-4-10(15)12(16)17/h6-8,10H,3-5H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyGDMALXZYLZQWJQ-JTQLQIEISA-N
XLogP1.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 55031092
4-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114422399
1-(6-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 61225686
(2R)-1-[2,6-di(propan-2-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 122051785
4-(6-propan-2-ylpyrimidin-4-yl)thiomorpholine-3-carboxylic acid
CID 82904493
(2R)-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94074788
2-methyl-1-(6-propan-2-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 106742662
1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 110277695
3-[1-(6-propan-2-ylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62216303
(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 122059757
1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid
CID 114239764
methyl 4-(6-propan-2-ylpyrimidin-4-yl)morpholine-3-carboxylate
CID 113451826

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 122059787) is (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid is CC(C)c1cc(N2CCC[C@H]2C(=O)O)ncn1.
What is the InChIKey of (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is GDMALXZYLZQWJQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)9-6-11(14-7-13-9)15-5-3-4-10(15)12(16)17/h6-8,10H,3-5H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).