methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate

C13H16ClNO3 — CID 54941937

IUPACmethyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H16ClNO3/c1-9(2)15(8-12(16)18-3)13(17)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyBBMDUQIOAMFCKC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate

methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate (PubChem CID 54941937) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
PubChem CID54941937
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H16ClNO3/c1-9(2)15(8-12(16)18-3)13(17)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyBBMDUQIOAMFCKC-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate (CID 54941937) is methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate?
The InChIKey is BBMDUQIOAMFCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(2)15(8-12(16)18-3)13(17)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate?
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate has a molecular weight of 269.73 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 54941937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).