tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate

C23H26FN3O4 — CID 55767886

IUPACtert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cccc(CN3CCCC3=O)c2)ccc1F
InChIInChI=1S/C23H26FN3O4/c1-23(2,3)31-22(30)26-19-13-17(9-10-18(19)24)25-21(29)16-7-4-6-15(12-16)14-27-11-5-8-20(27)28/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyMVEKWOKTLKCZAV-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 55767886) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate
PubChem CID55767886
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nametert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cccc(CN3CCCC3=O)c2)ccc1F
InChIInChI=1S/C23H26FN3O4/c1-23(2,3)31-22(30)26-19-13-17(9-10-18(19)24)25-21(29)16-7-4-6-15(12-16)14-27-11-5-8-20(27)28/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyMVEKWOKTLKCZAV-UHFFFAOYSA-N
XLogP4.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
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CID 55801992
N-(3,4-dipropoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9376524
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
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N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 134062959
methyl 2-[[4-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]benzoyl]amino]acetate
CID 37007748
N-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 92627414
[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid
CID 166430535
3-[(2-methylcyclopropanecarbonyl)amino]-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]benzamide
CID 55651425
N-(2-chlorophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9032159
N-(2-bromophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 36662906
tert-butyl N-[2-fluoro-5-[(1-methylpyrazole-4-carbonyl)amino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate (CID 55767886) is tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)c2cccc(CN3CCCC3=O)c2)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is MVEKWOKTLKCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-23(2,3)31-22(30)26-19-13-17(9-10-18(19)24)25-21(29)16-7-4-6-15(12-16)14-27-11-5-8-20(27)28/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 427.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55767886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).