(2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C14H19N3O4 — CID 131938788

IUPAC(2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)nc(=O)[nH]1
InChIInChI=1S/C14H19N3O4/c1-8(2)6-9-7-10(16-14(21)15-9)12(18)17-5-3-4-11(17)13(19)20/h7-8,11H,3-6H2,1-2H3,(H,19,20)(H,15,16,21)/t11-/m0/s1
InChIKeyJJRXWCWDARFOIW-NSHDSACASA-N
MW293.32 g/mol
LogP0.66
Rot. Bonds4

About (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 131938788) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID131938788
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)nc(=O)[nH]1
InChIInChI=1S/C14H19N3O4/c1-8(2)6-9-7-10(16-14(21)15-9)12(18)17-5-3-4-11(17)13(19)20/h7-8,11H,3-6H2,1-2H3,(H,19,20)(H,15,16,21)/t11-/m0/s1
InChIKeyJJRXWCWDARFOIW-NSHDSACASA-N
XLogP0.66
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 69232166
1-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 69232168
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355697
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137558
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 64370648
(2R)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921972
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775959
1-[(6-Isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]piperidine-2-carboxylic acid
CID 131901141
(2S)-1-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 131926677
(2S,4S)-4-[[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 132426507
(2S,4S)-4-[[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]amino]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154913757

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 131938788) is (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)nc(=O)[nH]1.
What is the InChIKey of (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JJRXWCWDARFOIW-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)6-9-7-10(16-14(21)15-9)12(18)17-5-3-4-11(17)13(19)20/h7-8,11H,3-6H2,1-2H3,(H,19,20)(H,15,16,21)/t11-/m0/s1.
What are the key properties of (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131938788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).