methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate

C15H15NO5 — CID 62952801

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H15NO5/c1-20-14(18)10-16(11-15(19)21-2)13(17)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3
InChIKeyPKXZRAVLOIUBSP-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.21
Rot. Bonds4

About methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate (PubChem CID 62952801) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
PubChem CID62952801
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H15NO5/c1-20-14(18)10-16(11-15(19)21-2)13(17)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3
InChIKeyPKXZRAVLOIUBSP-UHFFFAOYSA-N
XLogP0.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
CID 55005905
ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
CID 61008491
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
2-[2-(dimethylamino)ethyl-(3-phenylprop-2-ynoyl)amino]acetic acid
CID 107423505
N-ethyl-N-(2-hydroxyethyl)-3-phenylprop-2-ynamide
CID 60957047
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
methyl 2-[ethyl(4-phenoxybutanoyl)amino]acetate
CID 61383353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate (CID 62952801) is methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)C#Cc1ccccc1.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate?
The InChIKey is PKXZRAVLOIUBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-20-14(18)10-16(11-15(19)21-2)13(17)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3.
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate?
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate has a molecular weight of 289.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate is sourced from PubChem (CID 62952801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).