methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate

C18H19ClFNO3 — CID 134961196

IUPACmethyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CNCc1ccccc1)[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H19ClFNO3/c1-24-18(23)14(11-21-10-12-5-3-2-4-6-12)17(22)13-7-8-15(19)16(20)9-13/h2-9,14,17,21-22H,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyCXNVLEGXZOJSKR-PBHICJAKSA-N
MW351.81 g/mol
LogP3.09
Rot. Bonds7

About methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate

methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate (PubChem CID 134961196) has the molecular formula C18H19ClFNO3 and a molecular weight of 351.81 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
PubChem CID134961196
Molecular FormulaC18H19ClFNO3
Molecular Weight351.81 g/mol
Exact Mass351.10
IUPAC Namemethyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CNCc1ccccc1)[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H19ClFNO3/c1-24-18(23)14(11-21-10-12-5-3-2-4-6-12)17(22)13-7-8-15(19)16(20)9-13/h2-9,14,17,21-22H,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyCXNVLEGXZOJSKR-PBHICJAKSA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate (CID 134961196) is methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate is COC(=O)[C@H](CNCc1ccccc1)[C@@H](O)c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is CXNVLEGXZOJSKR-PBHICJAKSA-N. The full InChI is InChI=1S/C18H19ClFNO3/c1-24-18(23)14(11-21-10-12-5-3-2-4-6-12)17(22)13-7-8-15(19)16(20)9-13/h2-9,14,17,21-22H,10-11H2,1H3/t14-,17+/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 351.81 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 methyl (2R,3R)-2-[(benzylamino)methyl]-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 134961196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).