1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H17N3O3 — CID 136792256

IUPAC1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H17N3O3/c1-8(2)12(11(17)18)3-4-15(6-12)9-5-10(16)14-7-13-9/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeySPPUUIPUSCZIOS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.71
Rot. Bonds3

About 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 136792256) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID136792256
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H17N3O3/c1-8(2)12(11(17)18)3-4-15(6-12)9-5-10(16)14-7-13-9/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeySPPUUIPUSCZIOS-UHFFFAOYSA-N
XLogP0.71
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 137015817
(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689837
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792252
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792253
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792255
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792257
4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136858003
1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958828
4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958846
4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958851
3-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958878
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958879

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 136792256) is 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(c2cc(=O)[nH]cn2)C1.
What is the InChIKey of 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SPPUUIPUSCZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)12(11(17)18)3-4-15(6-12)9-5-10(16)14-7-13-9/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136792256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).