[5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid

C16H19F3N2O5 — CID 22061582

IUPAC[5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid
SMILESCCN(C(=O)C(F)(F)F)C(C)Cc1ccc2c(c1)OC(CNC(=O)O)O2
InChIInChI=1S/C16H19F3N2O5/c1-3-21(14(22)16(17,18)19)9(2)6-10-4-5-11-12(7-10)26-13(25-11)8-20-15(23)24/h4-5,7,9,13,20H,3,6,8H2,1-2H3,(H,23,24)
InChIKeyYEROPSRZIKFEDS-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.39
Rot. Bonds6

About [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid

[5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid (PubChem CID 22061582) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid
PubChem CID22061582
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name[5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid
SMILESCCN(C(=O)C(F)(F)F)C(C)Cc1ccc2c(c1)OC(CNC(=O)O)O2
InChIInChI=1S/C16H19F3N2O5/c1-3-21(14(22)16(17,18)19)9(2)6-10-4-5-11-12(7-10)26-13(25-11)8-20-15(23)24/h4-5,7,9,13,20H,3,6,8H2,1-2H3,(H,23,24)
InChIKeyYEROPSRZIKFEDS-UHFFFAOYSA-N
XLogP2.39
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid
CID 22061574
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
CID 168989486
ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-ethyl-N-[1-(2-hydroxy-1,3-benzodioxol-5-yl)propan-2-yl]carbamate
CID 168989485
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-propan-2-ylazetidine-3-carboxamide
CID 168989406
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-(oxetan-3-yl)azetidine-3-carboxamide
CID 168989572
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
CID 168989348
tert-butyl N-[1-[2-(aminomethyl)-1,3-benzodioxol-5-yl]butan-2-yl]carbamate
CID 71187789
N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide
CID 134101079
4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122020728

Frequently Asked Questions

What is the IUPAC name of [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid?
The IUPAC name of [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid (CID 22061582) is [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid is CCN(C(=O)C(F)(F)F)C(C)Cc1ccc2c(c1)OC(CNC(=O)O)O2.
What is the InChIKey of [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid?
The InChIKey is YEROPSRZIKFEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5/c1-3-21(14(22)16(17,18)19)9(2)6-10-4-5-11-12(7-10)26-13(25-11)8-20-15(23)24/h4-5,7,9,13,20H,3,6,8H2,1-2H3,(H,23,24).
What are the key properties of [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid?
[5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid has a molecular weight of 376.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid is sourced from PubChem (CID 22061582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).