ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate

C14H16FNO3 — CID 110481833

IUPACethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FNO3/c1-2-19-13(18)12(17)16-9-14(7-8-14)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyVXDYTDQPZGTHLK-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate

ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate (PubChem CID 110481833) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate
PubChem CID110481833
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nameethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FNO3/c1-2-19-13(18)12(17)16-9-14(7-8-14)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyVXDYTDQPZGTHLK-UHFFFAOYSA-N
XLogP1.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetate
CID 110471120
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-pentylurea
CID 78885818
(2R)-2-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]propanamide
CID 119293598
N'-(4-ethylphenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]oxamide
CID 42335602
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methylpropanamide
CID 42266064
2-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]pentanamide
CID 119293600
3-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]propanamide
CID 110478929
3-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]butanamide
CID 119731231
1-butan-2-yl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214285
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 113214301
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,5-dimethylbenzamide
CID 42266032
2-(dimethylamino)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]acetamide
CID 110479728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate (CID 110481833) is ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate?
The InChIKey is VXDYTDQPZGTHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-19-13(18)12(17)16-9-14(7-8-14)10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate?
ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate has a molecular weight of 265.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-2-oxoacetate is sourced from PubChem (CID 110481833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).