(2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H16ClN3O4 — CID 64714564

IUPAC(2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H16ClN3O4/c1-6(2)11-15-4-8(14)10(16-11)12(19)17-5-7(18)3-9(17)13(20)21/h4,6-7,9,18H,3,5H2,1-2H3,(H,20,21)/t7-,9-/m0/s1
InChIKeyNHJSUTLESOANAH-CBAPKCEASA-N
MW313.74 g/mol
LogP0.91
Rot. Bonds3

About (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714564) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714564
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H16ClN3O4/c1-6(2)11-15-4-8(14)10(16-11)12(19)17-5-7(18)3-9(17)13(20)21/h4,6-7,9,18H,3,5H2,1-2H3,(H,20,21)/t7-,9-/m0/s1
InChIKeyNHJSUTLESOANAH-CBAPKCEASA-N
XLogP0.91
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 62089029
1-(6-chloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356769
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 94337006
(2S)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65199509
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 56821641
(2R,4R)-1-(2,6-dichloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036820
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 62086699
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxamide
CID 62088855
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile
CID 49061113
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
(2S,4R)-1-(4,6-dimethylpyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114269502
(2S,4S)-1-(6-chloropyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714061

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714564) is (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)c1ncc(Cl)c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)n1.
What is the InChIKey of (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NHJSUTLESOANAH-CBAPKCEASA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-6(2)11-15-4-8(14)10(16-11)12(19)17-5-7(18)3-9(17)13(20)21/h4,6-7,9,18H,3,5H2,1-2H3,(H,20,21)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).