(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C20H21F2N3O5 — CID 170268583

IUPAC(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(CNC(=O)OCC4CCC4(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H21F2N3O5/c21-20(22)6-5-13(20)10-30-19(29)23-8-11-1-2-12-9-25(18(28)14(12)7-11)15-3-4-16(26)24-17(15)27/h1-2,7,13,15H,3-6,8-10H2,(H,23,29)(H,24,26,27)
InChIKeyUMGJSFSSLJVUSD-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.72
Rot. Bonds5

About (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 170268583) has the molecular formula C20H21F2N3O5 and a molecular weight of 421.40 g/mol. Its IUPAC name is (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

Compound Name(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
PubChem CID170268583
Molecular FormulaC20H21F2N3O5
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(CNC(=O)OCC4CCC4(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H21F2N3O5/c21-20(22)6-5-13(20)10-30-19(29)23-8-11-1-2-12-9-25(18(28)14(12)7-11)15-3-4-16(26)24-17(15)27/h1-2,7,13,15H,3-6,8-10H2,(H,23,29)(H,24,26,27)
InChIKeyUMGJSFSSLJVUSD-UHFFFAOYSA-N
XLogP1.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.72
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

[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 167850420
(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 175885219
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717831
4,5,6,7-tetrahydro-2,1-benzoxazol-3-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717914
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[(2-methoxyphenyl)methyl]carbamate
CID 164584006
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
CID 167986460
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-iodoiodanuidylcarbamate
CID 166074298
[5-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-2-yl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176718096
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 164583864

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The IUPAC name of (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 170268583) is (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.
What is the SMILES notation for (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The canonical SMILES for (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is O=C1CCC(N2Cc3ccc(CNC(=O)OCC4CCC4(F)F)cc3C2=O)C(=O)N1.
What is the InChIKey of (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The InChIKey is UMGJSFSSLJVUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O5/c21-20(22)6-5-13(20)10-30-19(29)23-8-11-1-2-12-9-25(18(28)14(12)7-11)15-3-4-16(26)24-17(15)27/h1-2,7,13,15H,3-6,8-10H2,(H,23,29)(H,24,26,27).
What are the key properties of (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 421.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 170268583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).