ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate

C14H19ClN2O4 — CID 167929050

IUPACethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C(C)ON)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-3-20-13(18)8-12(17-14(19)9(2)21-16)10-5-4-6-11(15)7-10/h4-7,9,12H,3,8,16H2,1-2H3,(H,17,19)
InChIKeyDAEMLVPBCQNBMS-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.73
Rot. Bonds7

About ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate

ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate (PubChem CID 167929050) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
PubChem CID167929050
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nameethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C(C)ON)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O4/c1-3-20-13(18)8-12(17-14(19)9(2)21-16)10-5-4-6-11(15)7-10/h4-7,9,12H,3,8,16H2,1-2H3,(H,17,19)
InChIKeyDAEMLVPBCQNBMS-UHFFFAOYSA-N
XLogP1.73
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 3-(3-aminophenyl)-3-[[2-chloro-2-(4-chlorophenyl)acetyl]amino]propanoate
CID 70018029
2-amino-N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-methylpentanamide;hydrochloride
CID 119820004
(2R)-2-amino-N-[1-(3-chlorophenyl)propyl]-3-methylbutanamide
CID 79011821
2-amino-N-[1-(3-chlorophenyl)propyl]-3-methoxypropanamide
CID 81082683
3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
CID 64894322
ethyl 2-[2-(3-chlorophenoxy)propanoylamino]propanoate
CID 47368061
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
3-acetamido-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide
CID 134035215
ethyl 3-[2-(methanesulfonamido)propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 47926217
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
(2R)-2-(3-chlorophenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 92679276

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate?
The IUPAC name of ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate (CID 167929050) is ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate?
The canonical SMILES for ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate is CCOC(=O)CC(NC(=O)C(C)ON)c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate?
The InChIKey is DAEMLVPBCQNBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-20-13(18)8-12(17-14(19)9(2)21-16)10-5-4-6-11(15)7-10/h4-7,9,12H,3,8,16H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate?
ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate has a molecular weight of 314.77 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 167929050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).