methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate

C15H20ClNO3 — CID 46987895

IUPACmethyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(Cc1ccccc1Cl)C(C)C
InChIInChI=1S/C15H20ClNO3/c1-11(2)17(14(18)8-9-15(19)20-3)10-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3
InChIKeyQKUQTMBPPHMVJZ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate

methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate (PubChem CID 46987895) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate
PubChem CID46987895
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Namemethyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(Cc1ccccc1Cl)C(C)C
InChIInChI=1S/C15H20ClNO3/c1-11(2)17(14(18)8-9-15(19)20-3)10-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3
InChIKeyQKUQTMBPPHMVJZ-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate (CID 46987895) is methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate is COC(=O)CCC(=O)N(Cc1ccccc1Cl)C(C)C.
What is the InChIKey of methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate?
The InChIKey is QKUQTMBPPHMVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-11(2)17(14(18)8-9-15(19)20-3)10-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3.
What are the key properties of methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate?
methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate has a molecular weight of 297.78 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoate is sourced from PubChem (CID 46987895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).