ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate

C22H19NO5 — CID 139842745

IUPACethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)Oc1ccccc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H19NO5/c1-2-27-21(25)19(23-22(26)28-16-11-4-3-5-12-16)20(24)18-14-8-10-15-9-6-7-13-17(15)18/h3-14,19H,2H2,1H3,(H,23,26)
InChIKeyQESISYSRYBKPQS-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.74
Rot. Bonds6

About ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate

ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate (PubChem CID 139842745) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate
PubChem CID139842745
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Nameethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)Oc1ccccc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H19NO5/c1-2-27-21(25)19(23-22(26)28-16-11-4-3-5-12-16)20(24)18-14-8-10-15-9-6-7-13-17(15)18/h3-14,19H,2H2,1H3,(H,23,26)
InChIKeyQESISYSRYBKPQS-UHFFFAOYSA-N
XLogP3.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.74
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

phenyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 102094307
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
phenyl N-(2-aminobutyl)carbamate
CID 63732215
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone
CID 102371029
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate
CID 170438611
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
phenyl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 115674676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate (CID 139842745) is ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate is CCOC(=O)C(NC(=O)Oc1ccccc1)C(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate?
The InChIKey is QESISYSRYBKPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-2-27-21(25)19(23-22(26)28-16-11-4-3-5-12-16)20(24)18-14-8-10-15-9-6-7-13-17(15)18/h3-14,19H,2H2,1H3,(H,23,26).
What are the key properties of ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate?
ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate has a molecular weight of 377.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate is sourced from PubChem (CID 139842745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).