(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C11H15N3O3 — CID 136689835

IUPAC(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C11H15N3O3/c1-6-4-14(5-8(6)11(16)17)9-3-10(15)13-7(2)12-9/h3,6,8H,4-5H2,1-2H3,(H,16,17)(H,12,13,15)/t6-,8-/m1/s1
InChIKeyIVWAVOBRMJIOPI-HTRCEHHLSA-N
MW237.26 g/mol
LogP0.24
Rot. Bonds2

About (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136689835) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136689835
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C11H15N3O3/c1-6-4-14(5-8(6)11(16)17)9-3-10(15)13-7(2)12-9/h3,6,8H,4-5H2,1-2H3,(H,16,17)(H,12,13,15)/t6-,8-/m1/s1
InChIKeyIVWAVOBRMJIOPI-HTRCEHHLSA-N
XLogP0.24
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136958912
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136958914
1-[2-(4-Amino-6-hydroxypyrimidin-2-YL)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 136073565
2-(6-oxo-4-pyrrolidin-1-yl-1H-pyrimidin-2-yl)acetic acid
CID 136303124
3-(6-oxo-4-pyrrolidin-1-yl-1H-pyrimidin-2-yl)propanoic acid
CID 136345077
(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689837
3-amino-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689858
3-amino-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689859
3-amino-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689864
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136689835) is (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is Cc1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is IVWAVOBRMJIOPI-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-6-4-14(5-8(6)11(16)17)9-3-10(15)13-7(2)12-9/h3,6,8H,4-5H2,1-2H3,(H,16,17)(H,12,13,15)/t6-,8-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136689835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).