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

C21H27F2N3O4 — CID 171541076

IUPAC2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCCCC(C)COC(=O)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C21H27F2N3O4/c1-3-4-12(2)11-30-21(29)24-13-9-26(10-13)14-7-16(22)19(17(23)8-14)15-5-6-18(27)25-20(15)28/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyRRTRXSCLZOMHKS-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.84
Rot. Bonds7

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

2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (PubChem CID 171541076) has the molecular formula C21H27F2N3O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Name2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
PubChem CID171541076
Molecular FormulaC21H27F2N3O4
Molecular Weight423.46 g/mol
Exact Mass423.20
IUPAC Name2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCCCC(C)COC(=O)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C21H27F2N3O4/c1-3-4-12(2)11-30-21(29)24-13-9-26(10-13)14-7-16(22)19(17(23)8-14)15-5-6-18(27)25-20(15)28/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,24,29)(H,25,27,28)
InChIKeyRRTRXSCLZOMHKS-UHFFFAOYSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

piperidin-1-ylmethyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 176869474
[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate
CID 170155051
[1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541012
[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541378
1-(3,5-dimethylphenyl)-3-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]urea
CID 170155759
[1-(3-methyl-2-pyridinyl)azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541146
ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161184
[(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate
CID 171540940
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094
3-[4-(3-aminoazetidin-1-yl)-2-fluoro-6-methylphenyl]piperidine-2,6-dione
CID 171541260
[1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate
CID 171540761
[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid
CID 175893552

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The IUPAC name of 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (CID 171541076) is 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The canonical SMILES for 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is CCCC(C)COC(=O)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1.
What is the InChIKey of 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The InChIKey is RRTRXSCLZOMHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O4/c1-3-4-12(2)11-30-21(29)24-13-9-26(10-13)14-7-16(22)19(17(23)8-14)15-5-6-18(27)25-20(15)28/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,24,29)(H,25,27,28).
What are the key properties of 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate has a molecular weight of 423.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 171541076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).