tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate

C17H23FN2O2 — CID 167299091

IUPACtert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate
SMILESCN(CC1=CNC(c2ccccc2F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O2/c1-17(2,3)22-16(21)20(4)11-12-9-15(19-10-12)13-7-5-6-8-14(13)18/h5-8,10,15,19H,9,11H2,1-4H3
InChIKeyLJNOAXQQCBECIN-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate (PubChem CID 167299091) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate
PubChem CID167299091
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Nametert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate
SMILESCN(CC1=CNC(c2ccccc2F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O2/c1-17(2,3)22-16(21)20(4)11-12-9-15(19-10-12)13-7-5-6-8-14(13)18/h5-8,10,15,19H,9,11H2,1-4H3
InChIKeyLJNOAXQQCBECIN-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 140841214
tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 142753049
tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[[2-(2-hydroxyphenyl)cyclopropyl]methyl]-N-methylcarbamate
CID 139469615
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-methyl-N-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methyl]carbamate
CID 171469689
CID 166548601
CID 166548601
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate (CID 167299091) is tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate is CN(CC1=CNC(c2ccccc2F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is LJNOAXQQCBECIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-17(2,3)22-16(21)20(4)11-12-9-15(19-10-12)13-7-5-6-8-14(13)18/h5-8,10,15,19H,9,11H2,1-4H3.
What are the key properties of tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 306.38 g/mol, XLogP of 3.61, 3 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-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167299091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).