tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate

C17H22FNO4 — CID 90787456

IUPACtert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](c1cccc(F)c1)C1CCC(=O)O1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-10-13(14-7-8-15(20)22-14)11-5-4-6-12(18)9-11/h4-6,9,13-14H,7-8,10H2,1-3H3,(H,19,21)/t13-,14?/m1/s1
InChIKeyPHJOCOLNESQCIM-KWCCSABGSA-N
MW323.36 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate

tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate (PubChem CID 90787456) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate
PubChem CID90787456
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](c1cccc(F)c1)C1CCC(=O)O1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-10-13(14-7-8-15(20)22-14)11-5-4-6-12(18)9-11/h4-6,9,13-14H,7-8,10H2,1-3H3,(H,19,21)/t13-,14?/m1/s1
InChIKeyPHJOCOLNESQCIM-KWCCSABGSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866
tert-butyl N-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propyl]carbamate
CID 103390485
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 66985849
tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 70138719
tert-butyl N-[2-(aminomethyl)-3-(3-fluorophenyl)propyl]carbamate
CID 84730610
tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate
CID 142816150
tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833490
tert-butyl N-[(3R)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
CID 154648435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate (CID 90787456) is tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@H](c1cccc(F)c1)C1CCC(=O)O1.
What is the InChIKey of tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate?
The InChIKey is PHJOCOLNESQCIM-KWCCSABGSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-10-13(14-7-8-15(20)22-14)11-5-4-6-12(18)9-11/h4-6,9,13-14H,7-8,10H2,1-3H3,(H,19,21)/t13-,14?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate?
tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate has a molecular weight of 323.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate is sourced from PubChem (CID 90787456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).