tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate

C17H23F3N2O2 — CID 175196167

IUPACtert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(F)c(N2CCC(F)C2)cc1F
InChIInChI=1S/C17H23F3N2O2/c1-17(2,3)24-16(23)21-6-4-11-8-14(20)15(9-13(11)19)22-7-5-12(18)10-22/h8-9,12H,4-7,10H2,1-3H3,(H,21,23)
InChIKeyQFNAKFCZXDBIIR-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate (PubChem CID 175196167) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
PubChem CID175196167
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Nametert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(F)c(N2CCC(F)C2)cc1F
InChIInChI=1S/C17H23F3N2O2/c1-17(2,3)24-16(23)21-6-4-11-8-14(20)15(9-13(11)19)22-7-5-12(18)10-22/h8-9,12H,4-7,10H2,1-3H3,(H,21,23)
InChIKeyQFNAKFCZXDBIIR-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[1-[2,5-difluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
CID 153311078
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene
CID 157248254
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 139270530
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate (CID 175196167) is tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(F)c(N2CCC(F)C2)cc1F.
What is the InChIKey of tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate?
The InChIKey is QFNAKFCZXDBIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-17(2,3)24-16(23)21-6-4-11-8-14(20)15(9-13(11)19)22-7-5-12(18)10-22/h8-9,12H,4-7,10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate has a molecular weight of 344.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 175196167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).