[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

C19H18FNO5 — CID 8012575

IUPAC[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H18FNO5/c1-12(18(22)21-9-8-13-2-5-15(20)6-3-13)26-19(23)14-4-7-16-17(10-14)25-11-24-16/h2-7,10,12H,8-9,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyRTMQUNVJIBWLPD-LBPRGKRZSA-N
MW359.35 g/mol
LogP2.46
Rot. Bonds6

About [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 8012575) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID8012575
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H18FNO5/c1-12(18(22)21-9-8-13-2-5-15(20)6-3-13)26-19(23)14-4-7-16-17(10-14)25-11-24-16/h2-7,10,12H,8-9,11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyRTMQUNVJIBWLPD-LBPRGKRZSA-N
XLogP2.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8528450
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848515

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 8012575) is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is RTMQUNVJIBWLPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-12(18(22)21-9-8-13-2-5-15(20)6-3-13)26-19(23)14-4-7-16-17(10-14)25-11-24-16/h2-7,10,12H,8-9,11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8012575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).