[1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate

C23H27F2N5O5 — CID 171541012

About [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate

[1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (PubChem CID 171541012) has the molecular formula C23H27F2N5O5 and a molecular weight of 491.50 g/mol. Its IUPAC name is [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
• PubChem CID: 171541012
• Molecular Formula: C23H27F2N5O5
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.20
• IUPAC Name: [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
• SMILES: CN(C(=O)N1CC(OC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1)C1CC1
• InChI: InChI=1S/C23H27F2N5O5/c1-28(13-2-3-13)23(34)30-10-15(11-30)35-22(33)26-12-8-29(9-12)14-6-17(24)20(18(25)7-14)16-4-5-19(31)27-21(16)32/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,26,33)(H,27,31,32)
• InChIKey: MQWDNEASBAVLSC-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?

The IUPAC name of [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (CID 171541012) is [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.

What is the SMILES notation for [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?

The canonical SMILES for [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is CN(C(=O)N1CC(OC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1)C1CC1.

What is the InChIKey of [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?

The InChIKey is MQWDNEASBAVLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O5/c1-28(13-2-3-13)23(34)30-10-15(11-30)35-22(33)26-12-8-29(9-12)14-6-17(24)20(18(25)7-14)16-4-5-19(31)27-21(16)32/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,26,33)(H,27,31,32).

What are the key properties of [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?

[1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate has a molecular weight of 491.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 171541012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).