methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate

C21H25NO4 — CID 138966966

IUPACmethyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCOC(=O)C(c1ccc(OC)cc1)C(O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-14(15-7-5-4-6-8-15)22-13-18(22)20(23)19(21(24)26-3)16-9-11-17(25-2)12-10-16/h4-12,14,18-20,23H,13H2,1-3H3/t14-,18-,19?,20?,22?/m1/s1
InChIKeyNPSGLPSZLGHXEK-MDNYTJLQSA-N
MW355.43 g/mol
LogP2.76
Rot. Bonds7

About methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate

methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate (PubChem CID 138966966) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
PubChem CID138966966
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCOC(=O)C(c1ccc(OC)cc1)C(O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C21H25NO4/c1-14(15-7-5-4-6-8-15)22-13-18(22)20(23)19(21(24)26-3)16-9-11-17(25-2)12-10-16/h4-12,14,18-20,23H,13H2,1-3H3/t14-,18-,19?,20?,22?/m1/s1
InChIKeyNPSGLPSZLGHXEK-MDNYTJLQSA-N
XLogP2.76
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
methyl 3-methoxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 134922175
ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11076293
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11832258
methyl (2S)-2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]propanoate
CID 50901624
(1R)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-en-1-ol
CID 12027951
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
2-(4-methoxyphenoxy)-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]acetamide
CID 98726631
CID 11984519
CID 11984519

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The IUPAC name of methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate (CID 138966966) is methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate is COC(=O)C(c1ccc(OC)cc1)C(O)[C@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The InChIKey is NPSGLPSZLGHXEK-MDNYTJLQSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(15-7-5-4-6-8-15)22-13-18(22)20(23)19(21(24)26-3)16-9-11-17(25-2)12-10-16/h4-12,14,18-20,23H,13H2,1-3H3/t14-,18-,19?,20?,22?/m1/s1.
What are the key properties of methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate has a molecular weight of 355.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate is sourced from PubChem (CID 138966966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).