[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate

C13H16FNO4 — CID 175075104

IUPAC[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate
SMILESCCCC(=O)Oc1c(F)cccc1NC(=O)OCC
InChIInChI=1S/C13H16FNO4/c1-3-6-11(16)19-12-9(14)7-5-8-10(12)15-13(17)18-4-2/h5,7-8H,3-4,6H2,1-2H3,(H,15,17)
InChIKeyDHVCAPOUQFWOQA-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.10
Rot. Bonds5

About [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate

[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate (PubChem CID 175075104) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate
PubChem CID175075104
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate
SMILESCCCC(=O)Oc1c(F)cccc1NC(=O)OCC
InChIInChI=1S/C13H16FNO4/c1-3-6-11(16)19-12-9(14)7-5-8-10(12)15-13(17)18-4-2/h5,7-8H,3-4,6H2,1-2H3,(H,15,17)
InChIKeyDHVCAPOUQFWOQA-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethoxycarbonylamino)phenyl] 3-(2-fluorophenyl)propanoate
CID 51182446
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181
2-ethoxy-6-(ethoxycarbonylamino)-3-fluorobenzoic acid
CID 153384076
(2,6-dihydroxyphenyl) butanoate
CID 91363565
ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554
[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
CID 69163314
(2-amino-6-fluorophenyl) propanoate
CID 70075863
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
CID 150090664
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
ethyl N-[2-(2,6-difluoroanilino)-2-oxoethyl]carbamate
CID 113002294
(2-ethoxy-3-fluorophenyl)thiourea
CID 169358055

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate (CID 175075104) is [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate is CCCC(=O)Oc1c(F)cccc1NC(=O)OCC.
What is the InChIKey of [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate?
The InChIKey is DHVCAPOUQFWOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-3-6-11(16)19-12-9(14)7-5-8-10(12)15-13(17)18-4-2/h5,7-8H,3-4,6H2,1-2H3,(H,15,17).
What are the key properties of [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate?
[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate has a molecular weight of 269.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate is sourced from PubChem (CID 175075104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).