methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate

C13H14Cl3NO5 — CID 11545199

IUPACmethyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H14Cl3NO5/c1-21-11(19)10(18)9(8-5-3-2-4-6-8)17-12(20)22-7-13(14,15)16/h2-6,9-10,18H,7H2,1H3,(H,17,20)/t9-,10+/m0/s1
InChIKeyOQXZCZPHGZPHNR-VHSXEESVSA-N
MW370.62 g/mol
LogP2.36
Rot. Bonds5

About methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate

methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 11545199) has the molecular formula C13H14Cl3NO5 and a molecular weight of 370.62 g/mol. Its IUPAC name is methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID11545199
Molecular FormulaC13H14Cl3NO5
Molecular Weight370.62 g/mol
Exact Mass368.99
IUPAC Namemethyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H14Cl3NO5/c1-21-11(19)10(18)9(8-5-3-2-4-6-8)17-12(20)22-7-13(14,15)16/h2-6,9-10,18H,7H2,1H3,(H,17,20)/t9-,10+/m0/s1
InChIKeyOQXZCZPHGZPHNR-VHSXEESVSA-N
XLogP2.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867750
2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 101490832
methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867749
methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 15658634
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 11545199) is methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate is COC(=O)[C@H](O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The InChIKey is OQXZCZPHGZPHNR-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14Cl3NO5/c1-21-11(19)10(18)9(8-5-3-2-4-6-8)17-12(20)22-7-13(14,15)16/h2-6,9-10,18H,7H2,1H3,(H,17,20)/t9-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate?
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 370.62 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 11545199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).