[(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate

C15H19N3O4 — CID 23241033

IUPAC[(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate
SMILESCCC(=O)O[C@H]([C@@H]1CO1)[C@@H](Cc1ccc(OC)cc1)N=[N+]=[N-]
InChIInChI=1S/C15H19N3O4/c1-3-14(19)22-15(13-9-21-13)12(17-18-16)8-10-4-6-11(20-2)7-5-10/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyVQEBJYIVOBEDQT-IPYPFGDCSA-N
MW305.33 g/mol
LogP2.64
Rot. Bonds8

About [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate

[(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate (PubChem CID 23241033) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate.

Molecular Properties

Compound Name[(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate
PubChem CID23241033
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name[(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate
SMILESCCC(=O)O[C@H]([C@@H]1CO1)[C@@H](Cc1ccc(OC)cc1)N=[N+]=[N-]
InChIInChI=1S/C15H19N3O4/c1-3-14(19)22-15(13-9-21-13)12(17-18-16)8-10-4-6-11(20-2)7-5-10/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeyVQEBJYIVOBEDQT-IPYPFGDCSA-N
XLogP2.64
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
2-azido-1-(4-methoxyphenyl)propane-1,3-diol
CID 121485278
[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate
CID 10983934
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898
(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol
CID 102134629
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
2-azido-2-(4-methoxyphenyl)acetic acid
CID 122606952
(2R)-2-[(1R,2R)-1-methoxy-2-[(4-methoxyphenyl)methoxy]-3-methylbutyl]oxirane
CID 11097940
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
4-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]cyclohexane-1-carboxylic acid
CID 122032281
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate?
The IUPAC name of [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate (CID 23241033) is [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate.
What is the SMILES notation for [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate?
The canonical SMILES for [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate is CCC(=O)O[C@H]([C@@H]1CO1)[C@@H](Cc1ccc(OC)cc1)N=[N+]=[N-].
What is the InChIKey of [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate?
The InChIKey is VQEBJYIVOBEDQT-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-14(19)22-15(13-9-21-13)12(17-18-16)8-10-4-6-11(20-2)7-5-10/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate?
[(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate has a molecular weight of 305.33 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-azido-3-(4-methoxyphenyl)-1-[(2S)-oxiran-2-yl]propyl] propanoate is sourced from PubChem (CID 23241033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).