tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate

C22H26FNO4 — CID 58909332

IUPACtert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1
InChIInChI=1S/C22H26FNO4/c1-22(2,3)28-21(25)24-18(20-14-27-20)12-16-9-10-19(17(23)11-16)26-13-15-7-5-4-6-8-15/h4-11,18,20H,12-14H2,1-3H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyJOSOVBWCQJJZOS-AZUAARDMSA-N
MW387.45 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate (PubChem CID 58909332) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
PubChem CID58909332
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Nametert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1
InChIInChI=1S/C22H26FNO4/c1-22(2,3)28-21(25)24-18(20-14-27-20)12-16-9-10-19(17(23)11-16)26-13-15-7-5-4-6-8-15/h4-11,18,20H,12-14H2,1-3H3,(H,24,25)/t18-,20+/m0/s1
InChIKeyJOSOVBWCQJJZOS-AZUAARDMSA-N
XLogP4.24
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
CID 87489341
tert-butyl N-[(1S)-2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91566778
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)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
tert-butyl N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]carbamate;tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate;N-[(2S,3R)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;N-[(2S,3R)-1-(3-fluoro-4-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;methane;molecular hydrogen;1-(3-propan-2-ylphenyl)cyclohexan-1-amine;trihydrochloride
CID 159789040
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate
CID 163876641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate (CID 58909332) is tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
The InChIKey is JOSOVBWCQJJZOS-AZUAARDMSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-22(2,3)28-21(25)24-18(20-14-27-20)12-16-9-10-19(17(23)11-16)26-13-15-7-5-4-6-8-15/h4-11,18,20H,12-14H2,1-3H3,(H,24,25)/t18-,20+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate has a molecular weight of 387.45 g/mol, XLogP of 4.24, 7 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-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 58909332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).