(2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid

About (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid

(2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 130192487) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
PubChem CID	130192487
Molecular Formula	C26H32FNO5
Molecular Weight	457.54 g/mol
Exact Mass	457.23
IUPAC Name	(2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
SMILES	CC1CC2=CCC(COc3cc(F)c(C(=O)N4C[C@@H](O)[C@H](C)[C@H]4C(=O)O)cc3C3CC3)(C2)C1
InChI	InChI=1S/C26H32FNO5/c1-14-7-16-5-6-26(10-14,11-16)13-33-22-9-20(27)19(8-18(22)17-3-4-17)24(30)28-12-21(29)15(2)23(28)25(31)32/h5,8-9,14-15,17,21,23,29H,3-4,6-7,10-13H2,1-2H3,(H,31,32)/t14?,15-,21+,23-,26?/m0/s1
InChIKey	KQLUUSLYOCJCNG-CZLVSQGQSA-N
XLogP	4.12
TPSA	87.07 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid (CID 130192487) is (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid is CC1CC2=CCC(COc3cc(F)c(C(=O)N4C[C@@H](O)[C@H](C)[C@H]4C(=O)O)cc3C3CC3)(C2)C1.

What is the InChIKey of (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?

The InChIKey is KQLUUSLYOCJCNG-CZLVSQGQSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-14-7-16-5-6-26(10-14,11-16)13-33-22-9-20(27)19(8-18(22)17-3-4-17)24(30)28-12-21(29)15(2)23(28)25(31)32/h5,8-9,14-15,17,21,23,29H,3-4,6-7,10-13H2,1-2H3,(H,31,32)/t14?,15-,21+,23-,26?/m0/s1.

What are the key properties of (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid?

(2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130192487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).