(3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid

C11H15N3O4 — CID 136689834

IUPAC(3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1c(N2C[C@@H](C)[C@H](C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C11H15N3O4/c1-6-3-14(4-7(6)11(16)17)9-8(18-2)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,16,17)(H,12,13,15)/t6-,7-/m1/s1
InChIKeyYCLSGHMOMQOWNI-RNFRBKRXSA-N
MW253.26 g/mol
LogP-0.06
Rot. Bonds3

About (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 136689834) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID136689834
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1c(N2C[C@@H](C)[C@H](C(=O)O)C2)nc[nH]c1=O
InChIInChI=1S/C11H15N3O4/c1-6-3-14(4-7(6)11(16)17)9-8(18-2)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,16,17)(H,12,13,15)/t6-,7-/m1/s1
InChIKeyYCLSGHMOMQOWNI-RNFRBKRXSA-N
XLogP-0.06
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

4-(3-hydroxyazetidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979674
4-(3,4-dimethoxypyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136706910
5-methoxy-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137008974
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136958326
4-(4-acetylpiperidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136973295
4-(3-hydroxy-3-methylazetidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979708
5-methoxy-4-(3-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136702383
5-methoxy-4-(4-oxopiperidin-1-yl)-1H-pyrimidin-6-one
CID 136973276
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 137015946
5-methoxy-4-[3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136978862
N-[1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]acetamide
CID 137009944
4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979735

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 136689834) is (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid is COc1c(N2C[C@@H](C)[C@H](C(=O)O)C2)nc[nH]c1=O.
What is the InChIKey of (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YCLSGHMOMQOWNI-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6-3-14(4-7(6)11(16)17)9-8(18-2)10(15)13-5-12-9/h5-7H,3-4H2,1-2H3,(H,16,17)(H,12,13,15)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136689834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).