ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate

C8H12F2N2O2 — CID 11171757

IUPACethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate
SMILESCCOC(=O)[C@H](N)C(F)(F)CCC#N
InChIInChI=1S/C8H12F2N2O2/c1-2-14-7(13)6(12)8(9,10)4-3-5-11/h6H,2-4,12H2,1H3/t6-/m0/s1
InChIKeyMTMVIAZWMVDXTH-LURJTMIESA-N
MW206.19 g/mol
LogP0.82
Rot. Bonds5

About ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate

ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate (PubChem CID 11171757) has the molecular formula C8H12F2N2O2 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate
PubChem CID11171757
Molecular FormulaC8H12F2N2O2
Molecular Weight206.19 g/mol
Exact Mass206.09
IUPAC Nameethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate
SMILESCCOC(=O)[C@H](N)C(F)(F)CCC#N
InChIInChI=1S/C8H12F2N2O2/c1-2-14-7(13)6(12)8(9,10)4-3-5-11/h6H,2-4,12H2,1H3/t6-/m0/s1
InChIKeyMTMVIAZWMVDXTH-LURJTMIESA-N
XLogP0.82
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4,4,5,5,6,6,6-heptafluoronorleucinate
CID 62962579
(2,2,2-trifluoroacetyl) (2S)-2,6-diaminohexanoate
CID 53849225
Ethyl 2-amino-6,6,6-trifluorohexanoate
CID 66518203
(2,2,2-Trifluoroacetyl) 2,6-diaminohexanoate
CID 76077607
2,2,2-Trifluoroethyl 2,3-diaminohexanoate
CID 87578467
ethyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 93987127
Ethyl 2-amino-6,6-difluorohexanoate
CID 165508246
Ethyl 2-amino-4,4-difluorohexanoate
CID 165806654
Ethyl 2-amino-5,5-difluorohexanoate
CID 165904222
Methyl 6-nitrilo-L-norleucinate
CID 45082162
cyanomethyl (2S)-2-aminohexanoate
CID 175767502
Ethyl 2-amino-5-cyanopentanoate
CID 13696116

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate?
The IUPAC name of ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate (CID 11171757) is ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate.
What is the SMILES notation for ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate?
The canonical SMILES for ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate is CCOC(=O)[C@H](N)C(F)(F)CCC#N.
What is the InChIKey of ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate?
The InChIKey is MTMVIAZWMVDXTH-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F2N2O2/c1-2-14-7(13)6(12)8(9,10)4-3-5-11/h6H,2-4,12H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate?
ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate has a molecular weight of 206.19 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-5-cyano-3,3-difluoropentanoate is sourced from PubChem (CID 11171757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).