(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C18H20N2O5 — CID 70765033

IUPAC(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3oc(C)nc3C)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O5/c1-10-16(25-11(2)19-10)17(21)20-8-14(15(9-20)18(22)23)12-5-4-6-13(7-12)24-3/h4-7,14-15H,8-9H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyXIWNWRCGYUVVDZ-LSDHHAIUSA-N
MW344.37 g/mol
LogP2.24
Rot. Bonds4

About (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70765033) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70765033
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3oc(C)nc3C)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O5/c1-10-16(25-11(2)19-10)17(21)20-8-14(15(9-20)18(22)23)12-5-4-6-13(7-12)24-3/h4-7,14-15H,8-9H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyXIWNWRCGYUVVDZ-LSDHHAIUSA-N
XLogP2.24
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
(3R,4S)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133118309
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 167913034
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81367808
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3S,4R)-1-[(2R)-2-acetamidopropanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 166323984

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70765033) is (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C(=O)c3oc(C)nc3C)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XIWNWRCGYUVVDZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-10-16(25-11(2)19-10)17(21)20-8-14(15(9-20)18(22)23)12-5-4-6-13(7-12)24-3/h4-7,14-15H,8-9H2,1-3H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70765033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).