2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C19H17ClF3NO4 — CID 102506148

IUPAC2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)OCC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C19H17ClF3NO4/c20-15-8-6-13(7-9-15)10-16(17(25)28-12-19(21,22)23)24-18(26)27-11-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,24,26)/t16-/m1/s1
InChIKeyCOCATUYSNSZFBJ-MRXNPFEDSA-N
MW415.80 g/mol
LogP4.28
Rot. Bonds7

About 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate

2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 102506148) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID102506148
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)OCC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C19H17ClF3NO4/c20-15-8-6-13(7-9-15)10-16(17(25)28-12-19(21,22)23)24-18(26)27-11-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,24,26)/t16-/m1/s1
InChIKeyCOCATUYSNSZFBJ-MRXNPFEDSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate
CID 126591111
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate
CID 100914510
benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 141301976
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 102506148) is 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)OCC(F)(F)F)OCc1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is COCATUYSNSZFBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c20-15-8-6-13(7-9-15)10-16(17(25)28-12-19(21,22)23)24-18(26)27-11-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,24,26)/t16-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 415.80 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102506148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).