(2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide

C17H17FN2O3 — CID 101388592

IUPAC(2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide
SMILESCOc1ccc(N2C[C@@H]2[C@H](Oc2ccc(F)cc2)C(N)=O)cc1
InChIInChI=1S/C17H17FN2O3/c1-22-13-8-4-12(5-9-13)20-10-15(20)16(17(19)21)23-14-6-2-11(18)3-7-14/h2-9,15-16H,10H2,1H3,(H2,19,21)/t15-,16+,20?/m1/s1
InChIKeySSFQDNQBURYKPX-BUWRGNEYSA-N
MW316.33 g/mol
LogP1.96
Rot. Bonds6

About (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide

(2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide (PubChem CID 101388592) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide
PubChem CID101388592
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name(2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide
SMILESCOc1ccc(N2C[C@@H]2[C@H](Oc2ccc(F)cc2)C(N)=O)cc1
InChIInChI=1S/C17H17FN2O3/c1-22-13-8-4-12(5-9-13)20-10-15(20)16(17(19)21)23-14-6-2-11(18)3-7-14/h2-9,15-16H,10H2,1H3,(H2,19,21)/t15-,16+,20?/m1/s1
InChIKeySSFQDNQBURYKPX-BUWRGNEYSA-N
XLogP1.96
TPSA64.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide (CID 101388592) is (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide is COc1ccc(N2C[C@@H]2[C@H](Oc2ccc(F)cc2)C(N)=O)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide?
The InChIKey is SSFQDNQBURYKPX-BUWRGNEYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-22-13-8-4-12(5-9-13)20-10-15(20)16(17(19)21)23-14-6-2-11(18)3-7-14/h2-9,15-16H,10H2,1H3,(H2,19,21)/t15-,16+,20?/m1/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide?
(2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide has a molecular weight of 316.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-2-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]acetamide is sourced from PubChem (CID 101388592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).