2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate

C18H18ClNO5 — CID 57014636

IUPAC2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H18ClNO5/c1-23-17(21)18(22)25-16(20)11-15(12-5-3-2-4-6-12)24-14-9-7-13(19)8-10-14/h2-10,15-16H,11,20H2,1H3
InChIKeySFGWXGWKLRONJP-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.85
Rot. Bonds6

About 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate

2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate (PubChem CID 57014636) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
PubChem CID57014636
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H18ClNO5/c1-23-17(21)18(22)25-16(20)11-15(12-5-3-2-4-6-12)24-14-9-7-13(19)8-10-14/h2-10,15-16H,11,20H2,1H3
InChIKeySFGWXGWKLRONJP-UHFFFAOYSA-N
XLogP2.85
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57168182
2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57295193
3-amino-N-[2-(4-chlorophenoxy)propyl]-2-methyl-3-phenylpropanamide
CID 119804637
ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
CID 23249797
3-amino-N-[2-(4-chlorophenoxy)propyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119804636
methyl 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetate
CID 131711333
2-(4-chlorophenoxy)-N-(1-phenylethoxy)propanamide
CID 170322536
(2-phenoxy-2-phenylethyl) (2S)-2-aminopropanoate
CID 145114679
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 2094690
2-[2-(4-chlorophenoxy)-2-phenylethyl]pyrrolidine
CID 54547575
2-(4-chlorophenoxy)-N-(1-phenylpropyl)propanamide
CID 43911516

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate (CID 57014636) is 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate is COC(=O)C(=O)OC(N)CC(Oc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The InChIKey is SFGWXGWKLRONJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-23-17(21)18(22)25-16(20)11-15(12-5-3-2-4-6-12)24-14-9-7-13(19)8-10-14/h2-10,15-16H,11,20H2,1H3.
What are the key properties of 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate has a molecular weight of 363.80 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate is sourced from PubChem (CID 57014636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).