(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid

C18H25NO3 — CID 70888200

IUPAC(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1N1C[C@](CC(C)C)(C(=O)O)[C@H](C)C1=O
InChIInChI=1S/C18H25NO3/c1-11(2)9-18(17(21)22)10-19(16(20)14(18)5)15-12(3)7-6-8-13(15)4/h6-8,11,14H,9-10H2,1-5H3,(H,21,22)/t14-,18+/m1/s1
InChIKeyZXSPXYJHDPBSID-KDOFPFPSSA-N
MW303.40 g/mol
LogP3.40
Rot. Bonds4

About (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid

(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 70888200) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID70888200
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1N1C[C@](CC(C)C)(C(=O)O)[C@H](C)C1=O
InChIInChI=1S/C18H25NO3/c1-11(2)9-18(17(21)22)10-19(16(20)14(18)5)15-12(3)7-6-8-13(15)4/h6-8,11,14H,9-10H2,1-5H3,(H,21,22)/t14-,18+/m1/s1
InChIKeyZXSPXYJHDPBSID-KDOFPFPSSA-N
XLogP3.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid (CID 70888200) is (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cccc(C)c1N1C[C@](CC(C)C)(C(=O)O)[C@H](C)C1=O.
What is the InChIKey of (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZXSPXYJHDPBSID-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11(2)9-18(17(21)22)10-19(16(20)14(18)5)15-12(3)7-6-8-13(15)4/h6-8,11,14H,9-10H2,1-5H3,(H,21,22)/t14-,18+/m1/s1.
What are the key properties of (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid?
(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70888200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).