(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H18N4O4 — CID 70771683

IUPAC(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cn3cccnc3n2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N4O4/c1-27-16-6-3-2-5-12(16)13-9-23(10-14(13)18(25)26)17(24)15-11-22-8-4-7-20-19(22)21-15/h2-8,11,13-14H,9-10H2,1H3,(H,25,26)/t13-,14+/m0/s1
InChIKeyYHTCUJPAXVVZCY-UONOGXRCSA-N
MW366.38 g/mol
LogP1.68
Rot. Bonds4

About (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70771683) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70771683
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cn3cccnc3n2)C[C@H]1C(=O)O
InChIInChI=1S/C19H18N4O4/c1-27-16-6-3-2-5-12(16)13-9-23(10-14(13)18(25)26)17(24)15-11-22-8-4-7-20-19(22)21-15/h2-8,11,13-14H,9-10H2,1H3,(H,25,26)/t13-,14+/m0/s1
InChIKeyYHTCUJPAXVVZCY-UONOGXRCSA-N
XLogP1.68
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747262
(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70736197
[(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 153359249
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70755018
(3R,4S)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 164634905
(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70742169
azepan-1-yl(imidazo[1,2-a]pyrimidin-2-yl)methanone
CID 94146892

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70771683) is (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)c2cn3cccnc3n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YHTCUJPAXVVZCY-UONOGXRCSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-27-16-6-3-2-5-12(16)13-9-23(10-14(13)18(25)26)17(24)15-11-22-8-4-7-20-19(22)21-15/h2-8,11,13-14H,9-10H2,1H3,(H,25,26)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70771683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).