ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate

C15H19NO3 — CID 110474208

IUPACethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate
SMILESCCOC(=O)CC(=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C15H19NO3/c1-2-19-14(18)10-13(17)16-11-15(8-9-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)
InChIKeyJUJNFNKYCJDWJI-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.79
Rot. Bonds6

About ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate

ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate (PubChem CID 110474208) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate
PubChem CID110474208
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate
SMILESCCOC(=O)CC(=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C15H19NO3/c1-2-19-14(18)10-13(17)16-11-15(8-9-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)
InChIKeyJUJNFNKYCJDWJI-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetate
CID 110471120
3-oxo-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 110470652
2-amino-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 110459326
3-amino-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 110460210
1-methoxy-3-[(1-phenylcyclopropyl)methyl]urea
CID 47159768
ethyl 4-[(1-phenylcyclopentyl)methylcarbamoylamino]butanoate
CID 112806288
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 34557487
3,4,5-triethoxy-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 42145585
3-amino-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 110460227
ethyl 3-anilino-3-oxopropanoate
CID 3016808
3-[methyl-[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl]amino]propanoic acid
CID 119911689
1-(3,5-dimethylphenyl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 113213875

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate (CID 110474208) is ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate is CCOC(=O)CC(=O)NCC1(c2ccccc2)CC1.
What is the InChIKey of ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate?
The InChIKey is JUJNFNKYCJDWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-19-14(18)10-13(17)16-11-15(8-9-15)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17).
What are the key properties of ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate?
ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate has a molecular weight of 261.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate is sourced from PubChem (CID 110474208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).