(2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid

C18H25NO4 — CID 131727707

IUPAC(2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid
SMILESCCCC[C@@H](C(=O)N1CCCC1c1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C18H25NO4/c1-2-3-10-14(16(20)18(22)23)17(21)19-12-7-11-15(19)13-8-5-4-6-9-13/h4-6,8-9,14-16,20H,2-3,7,10-12H2,1H3,(H,22,23)/t14-,15?,16+/m1/s1
InChIKeyOICWDTOXJKUNRY-TUOGLVOQSA-N
MW319.40 g/mol
LogP2.60
Rot. Bonds7

About (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid

(2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid (PubChem CID 131727707) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid
PubChem CID131727707
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid
SMILESCCCC[C@@H](C(=O)N1CCCC1c1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C18H25NO4/c1-2-3-10-14(16(20)18(22)23)17(21)19-12-7-11-15(19)13-8-5-4-6-9-13/h4-6,8-9,14-16,20H,2-3,7,10-12H2,1H3,(H,22,23)/t14-,15?,16+/m1/s1
InChIKeyOICWDTOXJKUNRY-TUOGLVOQSA-N
XLogP2.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
7-[(2S)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 71458060
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686
Ethyl 1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 279099
7-(2-(3-Hydroxy-5-phenylpentyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409892
1-Benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
5-Oxo-2-phenyl-1-propylpyrrolidine-3-carboxylic acid
CID 53214367
(2R,3R)-2-(4-fluorophenyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 139202125
(3S,4S)-1-benzyl-3-[(S)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione
CID 135009183
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731
(3r,4s)-Ethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583732
(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid
CID 23583733

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid (CID 131727707) is (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid is CCCC[C@@H](C(=O)N1CCCC1c1ccccc1)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid?
The InChIKey is OICWDTOXJKUNRY-TUOGLVOQSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-10-14(16(20)18(22)23)17(21)19-12-7-11-15(19)13-8-5-4-6-9-13/h4-6,8-9,14-16,20H,2-3,7,10-12H2,1H3,(H,22,23)/t14-,15?,16+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid?
(2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-(2-phenylpyrrolidine-1-carbonyl)heptanoic acid is sourced from PubChem (CID 131727707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).