(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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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).