(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H17N3O3 — CID 125148639

IUPAC(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncncc1C(=O)N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-8(2)11-10(5-14-7-15-11)12(17)16-4-3-9(6-16)13(18)19/h5,7-9H,3-4,6H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyLWPRSBRQZDENCL-SECBINFHSA-N
MW263.30 g/mol
LogP1.15
Rot. Bonds3

About (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 125148639) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID125148639
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncncc1C(=O)N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H17N3O3/c1-8(2)11-10(5-14-7-15-11)12(17)16-4-3-9(6-16)13(18)19/h5,7-9H,3-4,6H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyLWPRSBRQZDENCL-SECBINFHSA-N
XLogP1.15
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
CID 125137080
1-(4-propan-2-ylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 119349556
(2R)-4-(4-propan-2-ylpyrimidine-5-carbonyl)morpholine-2-carboxylic acid
CID 125118699
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978340
1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836281
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 125134277
(2-methyl-6-phenylmorpholin-4-yl)-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 56819953
[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 95583774
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 120745231
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone;hydrochloride
CID 120745230
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 95580110
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 125148639) is (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)c1ncncc1C(=O)N1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LWPRSBRQZDENCL-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(2)11-10(5-14-7-15-11)12(17)16-4-3-9(6-16)13(18)19/h5,7-9H,3-4,6H2,1-2H3,(H,18,19)/t9-/m1/s1.
What are the key properties of (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).