ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C15H19NO5 — CID 68727772

IUPACethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)CC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-20-14(18)9-13(17)11(2)16-15(19)21-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,19)
InChIKeyWWLWRXLKLWJAON-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds7

About ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate

ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 68727772) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID68727772
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCOC(=O)CC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-20-14(18)9-13(17)11(2)16-15(19)21-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,19)
InChIKeyWWLWRXLKLWJAON-UHFFFAOYSA-N
XLogP1.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2-[2-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinyl]acetate
CID 10992887
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 68727772) is ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CCOC(=O)CC(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is WWLWRXLKLWJAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-20-14(18)9-13(17)11(2)16-15(19)21-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,19).
What are the key properties of ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 293.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 68727772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).