[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid

C18H18FNO4 — CID 87489341

IUPAC[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1
InChIInChI=1S/C18H18FNO4/c19-14-8-13(9-15(17-11-24-17)20-18(21)22)6-7-16(14)23-10-12-4-2-1-3-5-12/h1-8,15,17,20H,9-11H2,(H,21,22)/t15-,17+/m0/s1
InChIKeyUMGWHEZGZHABRG-DOTOQJQBSA-N
MW331.34 g/mol
LogP2.98
Rot. Bonds7

About [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid

[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid (PubChem CID 87489341) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
PubChem CID87489341
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1
InChIInChI=1S/C18H18FNO4/c19-14-8-13(9-15(17-11-24-17)20-18(21)22)6-7-16(14)23-10-12-4-2-1-3-5-12/h1-8,15,17,20H,9-11H2,(H,21,22)/t15-,17+/m0/s1
InChIKeyUMGWHEZGZHABRG-DOTOQJQBSA-N
XLogP2.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
tert-butyl N-[(1S)-2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91566778
1-(3-fluoro-4-phenylmethoxyphenyl)propan-2-amine
CID 23037612
1-(3-fluoro-4-phenylmethoxyphenyl)butan-2-amine
CID 107693258
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-[(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
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
1-(3-fluoro-4-phenylmethoxyphenyl)-N-methoxymethanamine
CID 117407186
5-(3-fluoro-4-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117498686

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid (CID 87489341) is [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid is O=C(O)N[C@@H](Cc1ccc(OCc2ccccc2)c(F)c1)[C@H]1CO1.
What is the InChIKey of [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
The InChIKey is UMGWHEZGZHABRG-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-14-8-13(9-15(17-11-24-17)20-18(21)22)6-7-16(14)23-10-12-4-2-1-3-5-12/h1-8,15,17,20H,9-11H2,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid?
[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid has a molecular weight of 331.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 87489341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).