ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate

C18H20ClNO3 — CID 101428407

IUPACethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@H](NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-2-23-18(22)17(21)16(14-8-10-15(19)11-9-14)20-12-13-6-4-3-5-7-13/h3-11,16-17,20-21H,2,12H2,1H3/t16-,17-/m1/s1
InChIKeyBUMFOBCQCMZPHP-IAGOWNOFSA-N
MW333.82 g/mol
LogP3.09
Rot. Bonds7

About ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate

ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate (PubChem CID 101428407) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate
PubChem CID101428407
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Nameethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)[C@H](NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-2-23-18(22)17(21)16(14-8-10-15(19)11-9-14)20-12-13-6-4-3-5-7-13/h3-11,16-17,20-21H,2,12H2,1H3/t16-,17-/m1/s1
InChIKeyBUMFOBCQCMZPHP-IAGOWNOFSA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-chlorophenyl)acetate
CID 4279960
4-(4-chlorophenyl)-4-hydroxy-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 70687820
Brl 26314
CID 133237
Ethyl 3-(benzylamino)-3-(3-chlorophenyl)propanoate
CID 16078844
ethyl (2R,3S)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 12174481
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 101428408
Isopropyl (2R,3S)-3-Acetamido-2-hydroxy-3-phenylpropanoate
CID 10956433
N-(4-chlorobenzyl)phenylalanine
CID 10039824
methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate
CID 129433085
Benzeneacetic acid, alpha-hydroxy-, (alphaR)-, compd. with (2R)-2-(((4-chlorophenyl)methyl)amino)-1-butanol (1:1)
CID 90659630
methyl (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 53681935
methyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoate
CID 53882501

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate (CID 101428407) is ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate is CCOC(=O)[C@H](O)[C@H](NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate?
The InChIKey is BUMFOBCQCMZPHP-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-2-23-18(22)17(21)16(14-8-10-15(19)11-9-14)20-12-13-6-4-3-5-7-13/h3-11,16-17,20-21H,2,12H2,1H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate?
ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate has a molecular weight of 333.82 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(benzylamino)-3-(4-chlorophenyl)-2-hydroxypropanoate is sourced from PubChem (CID 101428407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).