tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate

C25H28FN3O5 — CID 55767793

IUPACtert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate
SMILESCC(C)CC(C(=O)Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28FN3O5/c1-14(2)12-20(29-22(31)16-8-6-7-9-17(16)23(29)32)21(30)27-15-10-11-18(26)19(13-15)28-24(33)34-25(3,4)5/h6-11,13-14,20H,12H2,1-5H3,(H,27,30)(H,28,33)
InChIKeyIKBAXEKGFGPDST-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate

tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate (PubChem CID 55767793) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate
PubChem CID55767793
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Nametert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate
SMILESCC(C)CC(C(=O)Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28FN3O5/c1-14(2)12-20(29-22(31)16-8-6-7-9-17(16)23(29)32)21(30)27-15-10-11-18(26)19(13-15)28-24(33)34-25(3,4)5/h6-11,13-14,20H,12H2,1-5H3,(H,27,30)(H,28,33)
InChIKeyIKBAXEKGFGPDST-UHFFFAOYSA-N
XLogP4.82
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.82
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

2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55917080
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2420991
tert-butyl N-[2-fluoro-5-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]carbamate
CID 55967651
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate (CID 55767793) is tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate is CC(C)CC(C(=O)Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate?
The InChIKey is IKBAXEKGFGPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-14(2)12-20(29-22(31)16-8-6-7-9-17(16)23(29)32)21(30)27-15-10-11-18(26)19(13-15)28-24(33)34-25(3,4)5/h6-11,13-14,20H,12H2,1-5H3,(H,27,30)(H,28,33).
What are the key properties of tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate?
tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate has a molecular weight of 469.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 55767793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).