trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C21H22N2O4 — CID 95391491

About trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95391491) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 95391491
• Molecular Formula: C21H22N2O4
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.16
• IUPAC Name: trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: CN(C(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)c1)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-21(2)16(17(21)20(26)27)18(24)22-14-9-7-8-13(12-14)19(25)23(3)15-10-5-4-6-11-15/h4-12,16-17H,1-3H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
• InChIKey: MXIDJZIFCPSKSM-IRXDYDNUSA-N
• XLogP: 3.26
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 95391491) is trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CN(C(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)c1)c1ccccc1.

What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is MXIDJZIFCPSKSM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2)16(17(21)20(26)27)18(24)22-14-9-7-8-13(12-14)19(25)23(3)15-10-5-4-6-11-15/h4-12,16-17H,1-3H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1.

What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?

trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).