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

C13H17N3O3 — CID 136954403

IUPAC(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc(=O)[nH]c(C3CC3)n2)C[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-7-5-16(6-9(7)13(18)19)10-4-11(17)15-12(14-10)8-2-3-8/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)(H,14,15,17)/t7-,9-/m1/s1
InChIKeyFNKNIRTWPOPMHL-VXNVDRBHSA-N
MW263.30 g/mol
LogP0.80
Rot. Bonds3

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

(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 136954403) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID136954403
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc(=O)[nH]c(C3CC3)n2)C[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-7-5-16(6-9(7)13(18)19)10-4-11(17)15-12(14-10)8-2-3-8/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)(H,14,15,17)/t7-,9-/m1/s1
InChIKeyFNKNIRTWPOPMHL-VXNVDRBHSA-N
XLogP0.80
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

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-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689835
(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-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689860
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 136954403) is (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(c2cc(=O)[nH]c(C3CC3)n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FNKNIRTWPOPMHL-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-7-5-16(6-9(7)13(18)19)10-4-11(17)15-12(14-10)8-2-3-8/h4,7-9H,2-3,5-6H2,1H3,(H,18,19)(H,14,15,17)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136954403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).