ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate

C13H18FN3O3 — CID 142711016

IUPACethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C13H18FN3O3/c1-2-20-12(18)5-6-16-8-10-4-3-9(7-11(10)14)13(15)17-19/h3-4,7,16,19H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyZUZUKDHQKPDUIH-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.96
Rot. Bonds7

About ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate

ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate (PubChem CID 142711016) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate
PubChem CID142711016
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nameethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C13H18FN3O3/c1-2-20-12(18)5-6-16-8-10-4-3-9(7-11(10)14)13(15)17-19/h3-4,7,16,19H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyZUZUKDHQKPDUIH-UHFFFAOYSA-N
XLogP0.96
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
Ethyl 3-{[(4-fluorophenyl)methyl]amino}propanoate
CID 4164981
Ethyl 3-[(2-fluorophenyl)methylamino]propanoate
CID 4164986
Ethyl 3-{[(3-fluorophenyl)methyl]amino}propanoate
CID 43174217
Rac-3-(4-fluoro-benzylamino)-2-methyl-propionic acid ethyl ester
CID 58000192
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
CID 58066214
tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 58066270
tert-butyl 3-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 58066381
tert-butyl 3-[[2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 59495815
Ethyl 3-({[4-(trifluoromethyl)phenyl]methyl}amino)propanoate
CID 60703837
Ethyl 3-(4-(trifluoromethyl)benzylamino)-2-methylpropanoate
CID 62881484
tert-butyl N-{5-[amino(hydroxyimino)methyl]-2-fluorobenzyl}-N-methyl-beta-alaninate
CID 72307493

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate (CID 142711016) is ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate is CCOC(=O)CCNCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate?
The InChIKey is ZUZUKDHQKPDUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-2-20-12(18)5-6-16-8-10-4-3-9(7-11(10)14)13(15)17-19/h3-4,7,16,19H,2,5-6,8H2,1H3,(H2,15,17).
What are the key properties of ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate?
ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate has a molecular weight of 283.30 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 142711016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).