methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate

C14H16N2O3 — CID 54941803

IUPACmethyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cccc(C#N)c1)C(C)C
InChIInChI=1S/C14H16N2O3/c1-10(2)16(9-13(17)19-3)14(18)12-6-4-5-11(7-12)8-15/h4-7,10H,9H2,1-3H3
InChIKeyPVWKUKGHDOMRNZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.58
Rot. Bonds4

About methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate

methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate (PubChem CID 54941803) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate
PubChem CID54941803
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cccc(C#N)c1)C(C)C
InChIInChI=1S/C14H16N2O3/c1-10(2)16(9-13(17)19-3)14(18)12-6-4-5-11(7-12)8-15/h4-7,10H,9H2,1-3H3
InChIKeyPVWKUKGHDOMRNZ-UHFFFAOYSA-N
XLogP1.58
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995
methyl 2-[[3-(difluoromethoxy)benzoyl]-propan-2-ylamino]acetate
CID 60767021
3-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 54942871
3-cyano-N-(piperidin-3-ylmethyl)-N-propan-2-ylbenzamide
CID 106628943
methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 2-[(4-chloro-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 103876685
methyl 2-[(1-methyl-2-oxopyridine-4-carbonyl)-propan-2-ylamino]acetate
CID 54941998
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate (CID 54941803) is methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1cccc(C#N)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate?
The InChIKey is PVWKUKGHDOMRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(2)16(9-13(17)19-3)14(18)12-6-4-5-11(7-12)8-15/h4-7,10H,9H2,1-3H3.
What are the key properties of methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate?
methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate has a molecular weight of 260.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 54941803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).