ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate

C13H15F2NO4 — CID 101131913

IUPACethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO4/c1-2-19-12(17)10(11(14)15)16-13(18)20-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,16,18)/t10-/m1/s1
InChIKeyPELRBOWQKPHMMD-SNVBAGLBSA-N
MW287.26 g/mol
LogP2.11
Rot. Bonds6

About ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate

ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 101131913) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID101131913
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Nameethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO4/c1-2-19-12(17)10(11(14)15)16-13(18)20-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,16,18)/t10-/m1/s1
InChIKeyPELRBOWQKPHMMD-SNVBAGLBSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
CID 11833754
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate (CID 101131913) is ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@H](NC(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PELRBOWQKPHMMD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-2-19-12(17)10(11(14)15)16-13(18)20-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,16,18)/t10-/m1/s1.
What are the key properties of ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate?
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 287.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 101131913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).