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

C23H24FN3O4 — CID 168518281

IUPACtert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C23H24FN3O4/c1-23(2,3)31-22(30)25-15-10-11-26(13-15)18-9-8-14(24)12-19(18)27-20(28)16-6-4-5-7-17(16)21(27)29/h4-9,12,15H,10-11,13H2,1-3H3,(H,25,30)
InChIKeyQVRWNANROHOAJW-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.73
Rot. Bonds3

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

tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate (PubChem CID 168518281) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
PubChem CID168518281
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Nametert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C23H24FN3O4/c1-23(2,3)31-22(30)25-15-10-11-26(13-15)18-9-8-14(24)12-19(18)27-20(28)16-6-4-5-7-17(16)21(27)29/h4-9,12,15H,10-11,13H2,1-3H3,(H,25,30)
InChIKeyQVRWNANROHOAJW-UHFFFAOYSA-N
XLogP3.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 169329640
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[1-[2-[(2-cyanoacetyl)amino]-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168522528
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[1-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 168538899
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate (CID 168518281) is tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(F)cc2N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QVRWNANROHOAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-23(2,3)31-22(30)25-15-10-11-26(13-15)18-9-8-14(24)12-19(18)27-20(28)16-6-4-5-7-17(16)21(27)29/h4-9,12,15H,10-11,13H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 425.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168518281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).