(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid

C17H21NO4 — CID 124695179

IUPAC(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)C[C@H]2CCOc3ccccc32)C1
InChIInChI=1S/C17H21NO4/c1-17(16(20)21)7-8-18(11-17)15(19)10-12-6-9-22-14-5-3-2-4-13(12)14/h2-5,12H,6-11H2,1H3,(H,20,21)/t12-,17+/m1/s1
InChIKeyVGNLOJYMFIZHAO-PXAZEXFGSA-N
MW303.36 g/mol
LogP2.27
Rot. Bonds3

About (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695179) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695179
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)C[C@H]2CCOc3ccccc32)C1
InChIInChI=1S/C17H21NO4/c1-17(16(20)21)7-8-18(11-17)15(19)10-12-6-9-22-14-5-3-2-4-13(12)14/h2-5,12H,6-11H2,1H3,(H,20,21)/t12-,17+/m1/s1
InChIKeyVGNLOJYMFIZHAO-PXAZEXFGSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695266
2-chloro-N-[[1-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-4-methylpiperidin-4-yl]methyl]acetamide
CID 154874763
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425138
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 97317309
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 97317308
(2R)-4-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153787
(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681473
(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 125133836
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110680477
2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]ethanone
CID 100837733
2-(3,4-dihydro-2H-chromen-4-yl)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 136530827

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695179) is (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)C[C@H]2CCOc3ccccc32)C1.
What is the InChIKey of (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VGNLOJYMFIZHAO-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(16(20)21)7-8-18(11-17)15(19)10-12-6-9-22-14-5-3-2-4-13(12)14/h2-5,12H,6-11H2,1H3,(H,20,21)/t12-,17+/m1/s1.
What are the key properties of (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).