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

C22H27F2N5O5 — CID 171541378

IUPAC[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCN(C)C(=O)N1CC[C@H](OC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1
InChIInChI=1S/C22H27F2N5O5/c1-27(2)22(33)28-6-5-14(11-28)34-21(32)25-12-9-29(10-12)13-7-16(23)19(17(24)8-13)15-3-4-18(30)26-20(15)31/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H,25,32)(H,26,30,31)/t14-,15?/m0/s1
InChIKeyNMWQUTXXROMXEC-MLCCFXAWSA-N
MW479.48 g/mol
LogP1.16
Rot. Bonds4

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

[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (PubChem CID 171541378) has the molecular formula C22H27F2N5O5 and a molecular weight of 479.48 g/mol. Its IUPAC name is [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
PubChem CID171541378
Molecular FormulaC22H27F2N5O5
Molecular Weight479.48 g/mol
Exact Mass479.20
IUPAC Name[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
SMILESCN(C)C(=O)N1CC[C@H](OC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1
InChIInChI=1S/C22H27F2N5O5/c1-27(2)22(33)28-6-5-14(11-28)34-21(32)25-12-9-29(10-12)13-7-16(23)19(17(24)8-13)15-3-4-18(30)26-20(15)31/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H,25,32)(H,26,30,31)/t14-,15?/m0/s1
InChIKeyNMWQUTXXROMXEC-MLCCFXAWSA-N
XLogP1.16
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541012
[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate
CID 170155051
[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
[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
2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541076
piperidin-1-ylmethyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 176869474
1-(3,5-dimethylphenyl)-3-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]urea
CID 170155759
ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161184
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094
tert-butyl 4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]-2-oxopiperazin-1-yl]piperidine-1-carboxylate
CID 170185752
3-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 172616861
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The IUPAC name of [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (CID 171541378) is [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The canonical SMILES for [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is CN(C)C(=O)N1CC[C@H](OC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1.
What is the InChIKey of [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
The InChIKey is NMWQUTXXROMXEC-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H27F2N5O5/c1-27(2)22(33)28-6-5-14(11-28)34-21(32)25-12-9-29(10-12)13-7-16(23)19(17(24)8-13)15-3-4-18(30)26-20(15)31/h7-8,12,14-15H,3-6,9-11H2,1-2H3,(H,25,32)(H,26,30,31)/t14-,15?/m0/s1.
What are the key properties of [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate?
[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate has a molecular weight of 479.48 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 171541378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).