methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate

C16H18F3NO5 — CID 12968946

IUPACmethyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(CCC1CO1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO5/c1-23-13(21)15(16(17,18)19,8-7-12-10-24-12)20-14(22)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,22)
InChIKeyTXZYDAIMTNGWTP-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.57
Rot. Bonds7

About methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate

methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate (PubChem CID 12968946) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate
PubChem CID12968946
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Namemethyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(CCC1CO1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H18F3NO5/c1-23-13(21)15(16(17,18)19,8-7-12-10-24-12)20-14(22)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,22)
InChIKeyTXZYDAIMTNGWTP-UHFFFAOYSA-N
XLogP2.57
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.57
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

2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycarbonylcyclopropyl]acetic acid
CID 44380194
methyl 2-(N-benzyloxycarbonylamino)-6,7-epoxy-2-trifluoromethylheptanoate
CID 12968947
cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 11057206
cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 11461681
Methyl 1-(((benzyloxy)carbonyl)amino)-4,4-difluorocyclohexane-1-carboxylate
CID 59718816
Benzyl 4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 126560672
methyl (2S)-2-[(1R,3S)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141891487
Methyl 2-[2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141891490
methyl (2S)-2-[(1S,3S)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141891497
Tert-butyl 3,3-difluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
CID 155595544
1-O-benzyl 2-O-methyl (4R)-4-fluoro-2-[2-(oxiran-2-yl)ethyl]pyrrolidine-1,2-dicarboxylate
CID 176835304
Propan-2-yl 3-fluoro-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
CID 177920688

Frequently Asked Questions

What is the IUPAC name of methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate (CID 12968946) is methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate is COC(=O)C(CCC1CO1)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate?
The InChIKey is TXZYDAIMTNGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-23-13(21)15(16(17,18)19,8-7-12-10-24-12)20-14(22)25-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,20,22).
What are the key properties of methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate?
methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate has a molecular weight of 361.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(oxiran-2-yl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 12968946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).