ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate

C16H18F5NO4 — CID 122367679

IUPACethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate
SMILESCCOC(=O)[C@@](C)(OCc1ccccc1)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F5NO4/c1-3-25-13(24)14(2,26-9-11-7-5-4-6-8-11)12(23)22-10-15(17,18)16(19,20)21/h4-8H,3,9-10H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyXIRXLBWBICTPQT-AWEZNQCLSA-N
MW383.31 g/mol
LogP2.84
Rot. Bonds8

About ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate

ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate (PubChem CID 122367679) has the molecular formula C16H18F5NO4 and a molecular weight of 383.31 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate
PubChem CID122367679
Molecular FormulaC16H18F5NO4
Molecular Weight383.31 g/mol
Exact Mass383.12
IUPAC Nameethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate
SMILESCCOC(=O)[C@@](C)(OCc1ccccc1)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F5NO4/c1-3-25-13(24)14(2,26-9-11-7-5-4-6-8-11)12(23)22-10-15(17,18)16(19,20)21/h4-8H,3,9-10H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyXIRXLBWBICTPQT-AWEZNQCLSA-N
XLogP2.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate 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

diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
ethyl 2-hydroxy-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoate
CID 86605288
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 3799337
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate
CID 141166754
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)acetamide
CID 3658518
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate?
The IUPAC name of ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate (CID 122367679) is ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate is CCOC(=O)[C@@](C)(OCc1ccccc1)C(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate?
The InChIKey is XIRXLBWBICTPQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F5NO4/c1-3-25-13(24)14(2,26-9-11-7-5-4-6-8-11)12(23)22-10-15(17,18)16(19,20)21/h4-8H,3,9-10H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate?
ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate has a molecular weight of 383.31 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)-2-phenylmethoxypropanoate is sourced from PubChem (CID 122367679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).