(3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C16H23NO4 — CID 70712451

IUPAC(3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(CCOCCO)C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO4/c1-12-4-2-3-5-13(12)14-10-17(6-8-21-9-7-18)11-15(14)16(19)20/h2-5,14-15,18H,6-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyAKSCOAIBIIDEHQ-LSDHHAIUSA-N
MW293.36 g/mol
LogP1.10
Rot. Bonds7

About (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70712451) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70712451
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(CCOCCO)C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO4/c1-12-4-2-3-5-13(12)14-10-17(6-8-21-9-7-18)11-15(14)16(19)20/h2-5,14-15,18H,6-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyAKSCOAIBIIDEHQ-LSDHHAIUSA-N
XLogP1.10
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70712451) is (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(CCOCCO)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AKSCOAIBIIDEHQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-4-2-3-5-13(12)14-10-17(6-8-21-9-7-18)11-15(14)16(19)20/h2-5,14-15,18H,6-11H2,1H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70712451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).