(2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid

C14H14FNO4 — CID 129415567

IUPAC(2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cccc(F)c2O1
InChIInChI=1S/C14H14FNO4/c15-9-4-1-3-8-7-11(20-12(8)9)13(17)16-6-2-5-10(16)14(18)19/h1,3-4,10-11H,2,5-7H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyDQETUGMMPGBICZ-QWRGUYRKSA-N
MW279.27 g/mol
LogP1.20
Rot. Bonds2

About (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 129415567) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID129415567
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name(2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cccc(F)c2O1
InChIInChI=1S/C14H14FNO4/c15-9-4-1-3-8-7-11(20-12(8)9)13(17)16-6-2-5-10(16)14(18)19/h1,3-4,10-11H,2,5-7H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyDQETUGMMPGBICZ-QWRGUYRKSA-N
XLogP1.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 129415567) is (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cccc(F)c2O1.
What is the InChIKey of (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DQETUGMMPGBICZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H14FNO4/c15-9-4-1-3-8-7-11(20-12(8)9)13(17)16-6-2-5-10(16)14(18)19/h1,3-4,10-11H,2,5-7H2,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129415567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).