[2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate

C12H12FNO3 — CID 2100132

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NC1CC1
InChIInChI=1S/C12H12FNO3/c13-9-3-1-2-8(6-9)12(16)17-7-11(15)14-10-4-5-10/h1-3,6,10H,4-5,7H2,(H,14,15)
InChIKeySUKAKQSRMAECGT-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.26
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate (PubChem CID 2100132) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
PubChem CID2100132
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NC1CC1
InChIInChI=1S/C12H12FNO3/c13-9-3-1-2-8(6-9)12(16)17-7-11(15)14-10-4-5-10/h1-3,6,10H,4-5,7H2,(H,14,15)
InChIKeySUKAKQSRMAECGT-UHFFFAOYSA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate (CID 2100132) is [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate is O=C(COC(=O)c1cccc(F)c1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is SUKAKQSRMAECGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-3-1-2-8(6-9)12(16)17-7-11(15)14-10-4-5-10/h1-3,6,10H,4-5,7H2,(H,14,15).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 237.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 2100132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).