methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate

C17H20F3NO5 — CID 12968947

IUPACmethyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CCCC1CO1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO5/c1-24-14(22)16(17(18,19)20,9-5-8-13-11-25-13)21-15(23)26-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,21,23)
InChIKeyBASYGLSSLZVLJW-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.96
Rot. Bonds8

About methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate

methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate (PubChem CID 12968947) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate
PubChem CID12968947
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Namemethyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CCCC1CO1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO5/c1-24-14(22)16(17(18,19)20,9-5-8-13-11-25-13)21-15(23)26-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,21,23)
InChIKeyBASYGLSSLZVLJW-UHFFFAOYSA-N
XLogP2.96
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate (CID 12968947) is methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate is COC(=O)C(CCCC1CO1)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate?
The InChIKey is BASYGLSSLZVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-24-14(22)16(17(18,19)20,9-5-8-13-11-25-13)21-15(23)26-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,21,23).
What are the key properties of methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate?
methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate has a molecular weight of 375.34 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 12968947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).