(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C16H20N2O4 — CID 124703360

IUPAC(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@@H]1C(=O)O)NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C16H20N2O4/c19-15(10-18-7-3-5-13(18)16(20)21)17-9-12-8-11-4-1-2-6-14(11)22-12/h1-2,4,6,12-13H,3,5,7-10H2,(H,17,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyWBOUHHQIXXNAJW-QWHCGFSZSA-N
MW304.35 g/mol
LogP0.66
Rot. Bonds5

About (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 124703360) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID124703360
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CN1CCC[C@@H]1C(=O)O)NC[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C16H20N2O4/c19-15(10-18-7-3-5-13(18)16(20)21)17-9-12-8-11-4-1-2-6-14(11)22-12/h1-2,4,6,12-13H,3,5,7-10H2,(H,17,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyWBOUHHQIXXNAJW-QWHCGFSZSA-N
XLogP0.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111106984
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 87012320
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
(2S)-1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 75384682
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(prop-2-enylamino)acetamide
CID 79279793
(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953759
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
CID 120760377
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 87007306
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 92603164

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 124703360) is (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(CN1CCC[C@@H]1C(=O)O)NC[C@@H]1Cc2ccccc2O1.
What is the InChIKey of (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WBOUHHQIXXNAJW-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-15(10-18-7-3-5-13(18)16(20)21)17-9-12-8-11-4-1-2-6-14(11)22-12/h1-2,4,6,12-13H,3,5,7-10H2,(H,17,19)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124703360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).