ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate

C14H16F3NO4 — CID 162782346

IUPACethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)CC(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-2-21-12(19)8-11(14(15,16)17)18-13(20)22-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,18,20)
InChIKeyBUVYNQDFRGQXFU-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate

ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 162782346) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID162782346
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Nameethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)CC(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-2-21-12(19)8-11(14(15,16)17)18-13(20)22-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,18,20)
InChIKeyBUVYNQDFRGQXFU-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
CID 130316482
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129410534
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate (CID 162782346) is ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)CC(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is BUVYNQDFRGQXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-2-21-12(19)8-11(14(15,16)17)18-13(20)22-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,18,20).
What are the key properties of ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate?
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 319.28 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 162782346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).