[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate

C19H17ClFNO5 — CID 8664258

IUPAC[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(Cl)cc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClFNO5/c1-11(12-2-5-16-17(8-12)26-7-6-25-16)22-18(23)10-27-19(24)14-4-3-13(20)9-15(14)21/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyRUTZRNRXEWQFIE-NSHDSACASA-N
MW393.80 g/mol
LogP3.28
Rot. Bonds5

About [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (PubChem CID 8664258) has the molecular formula C19H17ClFNO5 and a molecular weight of 393.80 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
PubChem CID8664258
Molecular FormulaC19H17ClFNO5
Molecular Weight393.80 g/mol
Exact Mass393.08
IUPAC Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(Cl)cc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClFNO5/c1-11(12-2-5-16-17(8-12)26-7-6-25-16)22-18(23)10-27-19(24)14-4-3-13(20)9-15(14)21/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyRUTZRNRXEWQFIE-NSHDSACASA-N
XLogP3.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 18192212
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509389
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878577
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7764132
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192142
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16558889
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9458076
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (CID 8664258) is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is C[C@H](NC(=O)COC(=O)c1ccc(Cl)cc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The InChIKey is RUTZRNRXEWQFIE-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClFNO5/c1-11(12-2-5-16-17(8-12)26-7-6-25-16)22-18(23)10-27-19(24)14-4-3-13(20)9-15(14)21/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate has a molecular weight of 393.80 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).