(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid

C19H25NO5 — CID 67928151

IUPAC(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC1CCN(C(=O)c2ccccc2)C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C19H25NO5/c1-13-9-10-20(19(25)14-5-3-2-4-6-14)17(13)8-7-15(21)11-16(22)12-18(23)24/h2-8,13,15-17,21-22H,9-12H2,1H3,(H,23,24)/b8-7+/t13?,15-,16-,17?/m1/s1
InChIKeyPZMZPYNPBKTVSF-NEAFCSIFSA-N
MW347.41 g/mol
LogP1.68
Rot. Bonds7

About (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67928151) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid
PubChem CID67928151
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC1CCN(C(=O)c2ccccc2)C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C19H25NO5/c1-13-9-10-20(19(25)14-5-3-2-4-6-14)17(13)8-7-15(21)11-16(22)12-18(23)24/h2-8,13,15-17,21-22H,9-12H2,1H3,(H,23,24)/b8-7+/t13?,15-,16-,17?/m1/s1
InChIKeyPZMZPYNPBKTVSF-NEAFCSIFSA-N
XLogP1.68
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid (CID 67928151) is (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid is CC1CCN(C(=O)c2ccccc2)C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is PZMZPYNPBKTVSF-NEAFCSIFSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13-9-10-20(19(25)14-5-3-2-4-6-14)17(13)8-7-15(21)11-16(22)12-18(23)24/h2-8,13,15-17,21-22H,9-12H2,1H3,(H,23,24)/b8-7+/t13?,15-,16-,17?/m1/s1.
What are the key properties of (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 347.41 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-(1-benzoyl-3-methylpyrrolidin-2-yl)-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67928151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).