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

C23H29F2N3O4 — CID 171541295

IUPAC(3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCC(C)C1CC(COC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1
InChIInChI=1S/C23H29F2N3O4/c1-12(2)14-5-13(6-14)11-32-23(31)26-15-9-28(10-15)16-7-18(24)21(19(25)8-16)17-3-4-20(29)27-22(17)30/h7-8,12-15,17H,3-6,9-11H2,1-2H3,(H,26,31)(H,27,29,30)
InChIKeyLDASKYZEBXOOQS-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.08
Rot. Bonds6

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

(3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (PubChem CID 171541295) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Name(3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
PubChem CID171541295
Molecular FormulaC23H29F2N3O4
Molecular Weight449.50 g/mol
Exact Mass449.21
IUPAC Name(3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCC(C)C1CC(COC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1
InChIInChI=1S/C23H29F2N3O4/c1-12(2)14-5-13(6-14)11-32-23(31)26-15-9-28(10-15)16-7-18(24)21(19(25)8-16)17-3-4-20(29)27-22(17)30/h7-8,12-15,17H,3-6,9-11H2,1-2H3,(H,26,31)(H,27,29,30)
InChIKeyLDASKYZEBXOOQS-UHFFFAOYSA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The IUPAC name of (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (CID 171541295) is (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The canonical SMILES for (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is CC(C)C1CC(COC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1.
What is the InChIKey of (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The InChIKey is LDASKYZEBXOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4/c1-12(2)14-5-13(6-14)11-32-23(31)26-15-9-28(10-15)16-7-18(24)21(19(25)8-16)17-3-4-20(29)27-22(17)30/h7-8,12-15,17H,3-6,9-11H2,1-2H3,(H,26,31)(H,27,29,30).
What are the key properties of (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
(3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate has a molecular weight of 449.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 171541295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).