(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

C14H17N3O4 — CID 72838996

IUPAC(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c(=O)[nH]1
InChIInChI=1S/C14H17N3O4/c1-7-15-4-9(12(18)16-7)13(19)17-5-10(8-2-3-8)11(6-17)14(20)21/h4,8,10-11H,2-3,5-6H2,1H3,(H,20,21)(H,15,16,18)/t10-,11+/m0/s1
InChIKeyXPGZHTNTOHQGHY-WDEREUQCSA-N
MW291.31 g/mol
LogP0.26
Rot. Bonds3

About (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 72838996) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID72838996
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c(=O)[nH]1
InChIInChI=1S/C14H17N3O4/c1-7-15-4-9(12(18)16-7)13(19)17-5-10(8-2-3-8)11(6-17)14(20)21/h4,8,10-11H,2-3,5-6H2,1H3,(H,20,21)(H,15,16,18)/t10-,11+/m0/s1
InChIKeyXPGZHTNTOHQGHY-WDEREUQCSA-N
XLogP0.26
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 133112153
(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 74238233
(3S,4S)-4-cyclopropyl-1-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72869164
(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 72898205
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978340
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
(3R,4R)-4-cyclopropyl-1-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979141
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 119060084
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
CID 86282963

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 72838996) is (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is Cc1ncc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c(=O)[nH]1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XPGZHTNTOHQGHY-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-7-15-4-9(12(18)16-7)13(19)17-5-10(8-2-3-8)11(6-17)14(20)21/h4,8,10-11H,2-3,5-6H2,1H3,(H,20,21)(H,15,16,18)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72838996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).