tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate

C17H22FNO4 — CID 10448866

IUPACtert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-13(14-7-8-15(20)22-14)10-11-5-4-6-12(18)9-11/h4-6,9,13-14H,7-8,10H2,1-3H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyVFZDNSHHMNAFPI-KBPBESRZSA-N
MW323.36 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate (PubChem CID 10448866) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
PubChem CID10448866
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-13(14-7-8-15(20)22-14)10-11-5-4-6-12(18)9-11/h4-6,9,13-14H,7-8,10H2,1-3H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyVFZDNSHHMNAFPI-KBPBESRZSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate
CID 90787456
tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
CID 86752104
tert-butyl N-[(1S)-4-[hydroxy(diphenyl)silyl]-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
CID 71079575
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl N-[(1S)-2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91566778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate (CID 10448866) is tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
The InChIKey is VFZDNSHHMNAFPI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-13(14-7-8-15(20)22-14)10-11-5-4-6-12(18)9-11/h4-6,9,13-14H,7-8,10H2,1-3H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate has a molecular weight of 323.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate is sourced from PubChem (CID 10448866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).