(2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide

C16H20F2N2O4 — CID 167947158

IUPAC(2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide
SMILESCO[C@@H]1[C@H](OC)CN(C(=O)NC2COc3cc(F)ccc32)[C@H]1CF
InChIInChI=1S/C16H20F2N2O4/c1-22-14-7-20(12(6-17)15(14)23-2)16(21)19-11-8-24-13-5-9(18)3-4-10(11)13/h3-5,11-12,14-15H,6-8H2,1-2H3,(H,19,21)/t11?,12-,14+,15-/m0/s1
InChIKeyYIBHYQGTNGGCHC-IQVOKHDLSA-N
MW342.34 g/mol
LogP1.65
Rot. Bonds4

About (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide

(2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide (PubChem CID 167947158) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide
PubChem CID167947158
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name(2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide
SMILESCO[C@@H]1[C@H](OC)CN(C(=O)NC2COc3cc(F)ccc32)[C@H]1CF
InChIInChI=1S/C16H20F2N2O4/c1-22-14-7-20(12(6-17)15(14)23-2)16(21)19-11-8-24-13-5-9(18)3-4-10(11)13/h3-5,11-12,14-15H,6-8H2,1-2H3,(H,19,21)/t11?,12-,14+,15-/m0/s1
InChIKeyYIBHYQGTNGGCHC-IQVOKHDLSA-N
XLogP1.65
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 79982701
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-methoxyacetamide
CID 110475783
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
6-fluoro-2,3-dihydro-1-benzofuran-3-ol
CID 79982529
ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate
CID 176861752
N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 165396334
methyl 2-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 137332483
tert-butyl N-[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 134129728
methyl 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)acetate
CID 175222678
methyl 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]acetate
CID 43190825
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)cyclopentanecarboxamide
CID 110475821

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide?
The IUPAC name of (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide (CID 167947158) is (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide is CO[C@@H]1[C@H](OC)CN(C(=O)NC2COc3cc(F)ccc32)[C@H]1CF.
What is the InChIKey of (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide?
The InChIKey is YIBHYQGTNGGCHC-IQVOKHDLSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-22-14-7-20(12(6-17)15(14)23-2)16(21)19-11-8-24-13-5-9(18)3-4-10(11)13/h3-5,11-12,14-15H,6-8H2,1-2H3,(H,19,21)/t11?,12-,14+,15-/m0/s1.
What are the key properties of (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide?
(2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide has a molecular weight of 342.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-(fluoromethyl)-3,4-dimethoxypyrrolidine-1-carboxamide is sourced from PubChem (CID 167947158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).