[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate

C15H18ClNO6 — CID 95626444

IUPAC[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NCCC(=O)O[C@@H](C(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO6/c1-3-22-15(20)17-8-7-12(18)23-13(14(19)21-2)10-5-4-6-11(16)9-10/h4-6,9,13H,3,7-8H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyDYRMJEXSHGQJTC-CYBMUJFWSA-N
MW343.76 g/mol
LogP2.23
Rot. Bonds7

About [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate

[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate (PubChem CID 95626444) has the molecular formula C15H18ClNO6 and a molecular weight of 343.76 g/mol. Its IUPAC name is [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate
PubChem CID95626444
Molecular FormulaC15H18ClNO6
Molecular Weight343.76 g/mol
Exact Mass343.08
IUPAC Name[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NCCC(=O)O[C@@H](C(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO6/c1-3-22-15(20)17-8-7-12(18)23-13(14(19)21-2)10-5-4-6-11(16)9-10/h4-6,9,13H,3,7-8H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyDYRMJEXSHGQJTC-CYBMUJFWSA-N
XLogP2.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[1-(3-chlorophenyl)-2-oxopentyl] butanoate
CID 102378022
1-(3-acetamidophenyl)ethyl 3-(ethoxycarbonylamino)propanoate
CID 47076060
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
1-(3-chlorophenyl)-1-ethoxypropan-2-one
CID 83225095
ethyl N-[2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]ethyl]carbamate
CID 113068392
[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate
CID 167925957
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate
CID 67925598

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate?
The IUPAC name of [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate (CID 95626444) is [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate?
The canonical SMILES for [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate is CCOC(=O)NCCC(=O)O[C@@H](C(=O)OC)c1cccc(Cl)c1.
What is the InChIKey of [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate?
The InChIKey is DYRMJEXSHGQJTC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18ClNO6/c1-3-22-15(20)17-8-7-12(18)23-13(14(19)21-2)10-5-4-6-11(16)9-10/h4-6,9,13H,3,7-8H2,1-2H3,(H,17,20)/t13-/m1/s1.
What are the key properties of [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate?
[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate has a molecular weight of 343.76 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 95626444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).