ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate

C15H20NO3P — CID 10756113

IUPACethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NP1(=O)CC=CC1
InChIInChI=1S/C15H20NO3P/c1-2-19-15(17)14(12-13-8-4-3-5-9-13)16-20(18)10-6-7-11-20/h3-9,14H,2,10-12H2,1H3,(H,16,18)
InChIKeyJEFMMGNDKZYOOY-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.60
Rot. Bonds6

About ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate

ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate (PubChem CID 10756113) has the molecular formula C15H20NO3P and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate
PubChem CID10756113
Molecular FormulaC15H20NO3P
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nameethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NP1(=O)CC=CC1
InChIInChI=1S/C15H20NO3P/c1-2-19-15(17)14(12-13-8-4-3-5-9-13)16-20(18)10-6-7-11-20/h3-9,14H,2,10-12H2,1H3,(H,16,18)
InChIKeyJEFMMGNDKZYOOY-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate (CID 10756113) is ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NP1(=O)CC=CC1.
What is the InChIKey of ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate?
The InChIKey is JEFMMGNDKZYOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO3P/c1-2-19-15(17)14(12-13-8-4-3-5-9-13)16-20(18)10-6-7-11-20/h3-9,14H,2,10-12H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate?
ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate has a molecular weight of 293.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 10756113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).