(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid

C21H21NO4 — CID 11792246

IUPAC(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C21H21NO4/c1-13-10-19(20(23)24)22(11-13)21(25)26-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3,(H,23,24)/t13-,19+/m1/s1
InChIKeyBMGFKWBYQPNFGZ-YJYMSZOUSA-N
MW351.40 g/mol
LogP3.73
Rot. Bonds3

About (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 11792246) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
PubChem CID11792246
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C21H21NO4/c1-13-10-19(20(23)24)22(11-13)21(25)26-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3,(H,23,24)/t13-,19+/m1/s1
InChIKeyBMGFKWBYQPNFGZ-YJYMSZOUSA-N
XLogP3.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid (CID 11792246) is (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid is C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BMGFKWBYQPNFGZ-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-10-19(20(23)24)22(11-13)21(25)26-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3,(H,23,24)/t13-,19+/m1/s1.
What are the key properties of (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11792246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).