cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid

C20H26N2O4 — CID 164637214

About cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 164637214) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid
• PubChem CID: 164637214
• Molecular Formula: C20H26N2O4
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.19
• IUPAC Name: cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid
• SMILES: Cc1cc(C)cc(CN2CCN(C(=O)[C@@H]3CC[C@H](C(=O)O)C3)CC2=O)c1
• InChI: InChI=1S/C20H26N2O4/c1-13-7-14(2)9-15(8-13)11-21-5-6-22(12-18(21)23)19(24)16-3-4-17(10-16)20(25)26/h7-9,16-17H,3-6,10-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: BPKPVJDRKIMAQL-SJORKVTESA-N
• XLogP: 1.98
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 164637214) is cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid is Cc1cc(C)cc(CN2CCN(C(=O)[C@@H]3CC[C@H](C(=O)O)C3)CC2=O)c1.

What is the InChIKey of cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid?

The InChIKey is BPKPVJDRKIMAQL-SJORKVTESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-7-14(2)9-15(8-13)11-21-5-6-22(12-18(21)23)19(24)16-3-4-17(10-16)20(25)26/h7-9,16-17H,3-6,10-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1.

What are the key properties of cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid?

cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 164637214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).