cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid

C22H32Cl2N2O3 — CID 68619668

About cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid

cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid (PubChem CID 68619668) has the molecular formula C22H32Cl2N2O3 and a molecular weight of 443.42 g/mol. Its IUPAC name is cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid
• PubChem CID: 68619668
• Molecular Formula: C22H32Cl2N2O3
• Molecular Weight: 443.42 g/mol
• Exact Mass: 442.18
• IUPAC Name: cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid
• SMILES: C1CCC1.CN(CC1CC(Oc2ccc(Cl)c(CN3CCCC3)c2Cl)C1)C(=O)O
• InChI: InChI=1S/C18H24Cl2N2O3.C4H8/c1-21(18(23)24)10-12-8-13(9-12)25-16-5-4-15(19)14(17(16)20)11-22-6-2-3-7-22;1-2-4-3-1/h4-5,12-13H,2-3,6-11H2,1H3,(H,23,24);1-4H2
• InChIKey: NWTINFNVXBDSAZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid?

The IUPAC name of cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid (CID 68619668) is cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid.

What is the SMILES notation for cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid?

The canonical SMILES for cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid is C1CCC1.CN(CC1CC(Oc2ccc(Cl)c(CN3CCCC3)c2Cl)C1)C(=O)O.

What is the InChIKey of cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid?

The InChIKey is NWTINFNVXBDSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O3.C4H8/c1-21(18(23)24)10-12-8-13(9-12)25-16-5-4-15(19)14(17(16)20)11-22-6-2-3-7-22;1-2-4-3-1/h4-5,12-13H,2-3,6-11H2,1H3,(H,23,24);1-4H2.

What are the key properties of cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid?

cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid has a molecular weight of 443.42 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid is sourced from PubChem (CID 68619668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).