2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid

C16H21Cl2NO3 — CID 136552313

IUPAC2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid
SMILESCCCC1(CO)CCN(C(C(=O)O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO3/c1-2-5-16(10-20)6-7-19(9-16)14(15(21)22)11-3-4-12(17)13(18)8-11/h3-4,8,14,20H,2,5-7,9-10H2,1H3,(H,21,22)
InChIKeyWNHOWQAQWXRKQN-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.60
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid

2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid (PubChem CID 136552313) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid
PubChem CID136552313
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Name2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid
SMILESCCCC1(CO)CCN(C(C(=O)O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H21Cl2NO3/c1-2-5-16(10-20)6-7-19(9-16)14(15(21)22)11-3-4-12(17)13(18)8-11/h3-4,8,14,20H,2,5-7,9-10H2,1H3,(H,21,22)
InChIKeyWNHOWQAQWXRKQN-UHFFFAOYSA-N
XLogP3.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid (CID 136552313) is 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid is CCCC1(CO)CCN(C(C(=O)O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid?
The InChIKey is WNHOWQAQWXRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-2-5-16(10-20)6-7-19(9-16)14(15(21)22)11-3-4-12(17)13(18)8-11/h3-4,8,14,20H,2,5-7,9-10H2,1H3,(H,21,22).
What are the key properties of 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid?
2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid has a molecular weight of 346.25 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 136552313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).