cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

C18H22N2O4 — CID 122065674

About cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065674) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 122065674
• Molecular Formula: C18H22N2O4
• Molecular Weight: 330.38 g/mol
• Exact Mass: 330.16
• IUPAC Name: cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: CC1CC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C(=O)N1c1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-10-9-12(16(22)20(10)11-7-5-4-6-8-11)19-15(21)13-14(17(23)24)18(13,2)3/h4-8,10,12-14H,9H2,1-3H3,(H,19,21)(H,23,24)/t10?,12?,13-,14+/m0/s1
• InChIKey: UGWBYWILXOVYDH-AKUTZHFWSA-N
• XLogP: 1.65
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.38
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 122065674) is cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is CC1CC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C(=O)N1c1ccccc1.

What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is UGWBYWILXOVYDH-AKUTZHFWSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-10-9-12(16(22)20(10)11-7-5-4-6-8-11)19-15(21)13-14(17(23)24)18(13,2)3/h4-8,10,12-14H,9H2,1-3H3,(H,19,21)(H,23,24)/t10?,12?,13-,14+/m0/s1.

What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?

cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-2,2-dimethyl-3-[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).