(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C18H22N2O4 — CID 70723441

IUPAC(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2c(C)noc2C)C[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-11-14(12(2)24-19-11)8-20-9-15(16(10-20)18(21)22)13-6-4-5-7-17(13)23-3/h4-7,15-16H,8-10H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyGCOSAFBQXJFOJC-JKSUJKDBSA-N
MW330.38 g/mol
LogP2.60
Rot. Bonds5

About (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70723441) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70723441
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2c(C)noc2C)C[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-11-14(12(2)24-19-11)8-20-9-15(16(10-20)18(21)22)13-6-4-5-7-17(13)23-3/h4-7,15-16H,8-10H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyGCOSAFBQXJFOJC-JKSUJKDBSA-N
XLogP2.60
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70723441) is (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(Cc2c(C)noc2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GCOSAFBQXJFOJC-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11-14(12(2)24-19-11)8-20-9-15(16(10-20)18(21)22)13-6-4-5-7-17(13)23-3/h4-7,15-16H,8-10H2,1-3H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70723441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).