(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate

C20H24ClN2O3- — CID 18390497

About (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate

(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18390497) has the molecular formula C20H24ClN2O3- and a molecular weight of 375.88 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 18390497
• Molecular Formula: C20H24ClN2O3-
• Molecular Weight: 375.88 g/mol
• Exact Mass: 375.15
• IUPAC Name: (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])CC1
• InChI: InChI=1S/C20H25ClN2O3/c1-12-2-5-15(21)11-16(12)22-6-8-23(9-7-22)19(24)17-13-3-4-14(10-13)18(17)20(25)26/h2,5,11,13-14,17-18H,3-4,6-10H2,1H3,(H,25,26)/p-1/t13-,14-,17+,18+/m1/s1
• InChIKey: JYQRMPDBYSTUDA-KNCCTNLNSA-M
• XLogP: 1.71
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.88
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18390497) is (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])CC1.

What is the InChIKey of (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is JYQRMPDBYSTUDA-KNCCTNLNSA-M. The full InChI is InChI=1S/C20H25ClN2O3/c1-12-2-5-15(21)11-16(12)22-6-8-23(9-7-22)19(24)17-13-3-4-14(10-13)18(17)20(25)26/h2,5,11,13-14,17-18H,3-4,6-10H2,1H3,(H,25,26)/p-1/t13-,14-,17+,18+/m1/s1.

What are the key properties of (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate?

(1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18390497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).