(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid

C13H15NO4 — CID 54581822

IUPAC(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc3c(c2)OCC3)CN1
InChIInChI=1S/C13H15NO4/c15-13(16)11-5-10(7-14-11)18-9-2-1-8-3-4-17-12(8)6-9/h1-2,6,10-11,14H,3-5,7H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyNYCKNPUQIJKUCR-QWRGUYRKSA-N
MW249.27 g/mol
LogP0.82
Rot. Bonds3

About (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid (PubChem CID 54581822) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid
PubChem CID54581822
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc3c(c2)OCC3)CN1
InChIInChI=1S/C13H15NO4/c15-13(16)11-5-10(7-14-11)18-9-2-1-8-3-4-17-12(8)6-9/h1-2,6,10-11,14H,3-5,7H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyNYCKNPUQIJKUCR-QWRGUYRKSA-N
XLogP0.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(3-hydroxyphenoxy)pyrrolidine-2-carboxylic acid
CID 54580819
(2S,4R)-4-[3-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 90480166
(2S,4R)-4-[2-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 90480168
(2S,4S)-4-(2-cyanophenoxy)pyrrolidine-2-carboxylic acid
CID 54582800
(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 90480101
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 137633891
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 58003784
(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 90480102
(2S,4R)-4-[[4-(difluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 168737321
(2S,4S)-4-[[4-(difluoromethoxy)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 168737345
trans-4-(4-t-Butylphenoxy)-l-proline
CID 24754776
cis-4-(4-t-Butyl-phenoxy)-l-proline
CID 101453488

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid (CID 54581822) is (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccc3c(c2)OCC3)CN1.
What is the InChIKey of (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid?
The InChIKey is NYCKNPUQIJKUCR-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)11-5-10(7-14-11)18-9-2-1-8-3-4-17-12(8)6-9/h1-2,6,10-11,14H,3-5,7H2,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2,3-dihydro-1-benzofuran-6-yloxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54581822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).