ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate

C15H17NO4 — CID 87488046

IUPACethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-10-16(11-14(17)19-4-2)15(18)20-12-13-8-6-5-7-9-13/h1,5-9H,4,10-12H2,2H3
InChIKeyKVYUTGDMONGSLB-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.82
Rot. Bonds6

About ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate

ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate (PubChem CID 87488046) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
PubChem CID87488046
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-10-16(11-14(17)19-4-2)15(18)20-12-13-8-6-5-7-9-13/h1,5-9H,4,10-12H2,2H3
InChIKeyKVYUTGDMONGSLB-UHFFFAOYSA-N
XLogP1.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate?
The IUPAC name of ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate (CID 87488046) is ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate.
What is the SMILES notation for ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate?
The canonical SMILES for ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate is C#CCN(CC(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate?
The InChIKey is KVYUTGDMONGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-10-16(11-14(17)19-4-2)15(18)20-12-13-8-6-5-7-9-13/h1,5-9H,4,10-12H2,2H3.
What are the key properties of ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate?
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate has a molecular weight of 275.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate is sourced from PubChem (CID 87488046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).