(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C17H21NO4 — CID 120952828

IUPAC(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)C2
InChIInChI=1S/C17H21NO4/c1-9-4-12-6-15(22-14(12)5-10(9)2)16(19)18-7-11(3)13(8-18)17(20)21/h4-5,11,13,15H,6-8H2,1-3H3,(H,20,21)/t11-,13-,15?/m1/s1
InChIKeyVXGKNXDDXFPWJQ-HNVBAWDGSA-N
MW303.36 g/mol
LogP1.79
Rot. Bonds2

About (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952828) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952828
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)C2
InChIInChI=1S/C17H21NO4/c1-9-4-12-6-15(22-14(12)5-10(9)2)16(19)18-7-11(3)13(8-18)17(20)21/h4-5,11,13,15H,6-8H2,1-3H3,(H,20,21)/t11-,13-,15?/m1/s1
InChIKeyVXGKNXDDXFPWJQ-HNVBAWDGSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120952828) is (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is Cc1cc2c(cc1C)OC(C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)C2.
What is the InChIKey of (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VXGKNXDDXFPWJQ-HNVBAWDGSA-N. The full InChI is InChI=1S/C17H21NO4/c1-9-4-12-6-15(22-14(12)5-10(9)2)16(19)18-7-11(3)13(8-18)17(20)21/h4-5,11,13,15H,6-8H2,1-3H3,(H,20,21)/t11-,13-,15?/m1/s1.
What are the key properties of (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).