1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C17H25NO3 — CID 106984211

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CCC(C(=O)O)(C(C)C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)17(16(19)20)9-11-18(12-17)10-8-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,19,20)
InChIKeyBBBMPPBCAQLGEF-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.67
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984211) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984211
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CCC(C(=O)O)(C(C)C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)17(16(19)20)9-11-18(12-17)10-8-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,19,20)
InChIKeyBBBMPPBCAQLGEF-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984211) is 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is COc1ccc(CCN2CCC(C(=O)O)(C(C)C)C2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is BBBMPPBCAQLGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)17(16(19)20)9-11-18(12-17)10-8-14-4-6-15(21-3)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).