(2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

C18H27NO5 — CID 68523780

IUPAC(2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.O=C(O)[C@H]1NCCC1O
InChIInChI=1S/C13H18O2.C5H9NO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-3-1-2-6-4(3)5(8)9/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-4,6-7H,1-2H2,(H,8,9)/t;3?,4-/m.0/s1
InChIKeyBAHJWIIQTSZCMD-WBXITKJCSA-N
MW337.42 g/mol
LogP1.87
Rot. Bonds5

About (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

(2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 68523780) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID68523780
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.O=C(O)[C@H]1NCCC1O
InChIInChI=1S/C13H18O2.C5H9NO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-3-1-2-6-4(3)5(8)9/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-4,6-7H,1-2H2,(H,8,9)/t;3?,4-/m.0/s1
InChIKeyBAHJWIIQTSZCMD-WBXITKJCSA-N
XLogP1.87
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 68523780) is (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.O=C(O)[C@H]1NCCC1O.
What is the InChIKey of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is BAHJWIIQTSZCMD-WBXITKJCSA-N. The full InChI is InChI=1S/C13H18O2.C5H9NO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-3-1-2-6-4(3)5(8)9/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-4,6-7H,1-2H2,(H,8,9)/t;3?,4-/m.0/s1.
What are the key properties of (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
(2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxypyrrolidine-2-carboxylic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 68523780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).