2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid

C15H22N2O2 — CID 117004246

IUPAC2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCCc1ccc(N2CCC(N(C)CC(=O)O)C2)cc1
InChIInChI=1S/C15H22N2O2/c1-3-12-4-6-13(7-5-12)17-9-8-14(10-17)16(2)11-15(18)19/h4-7,14H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyPPNWHKYFDTXJAS-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.84
Rot. Bonds5

About 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid

2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 117004246) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID117004246
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCCc1ccc(N2CCC(N(C)CC(=O)O)C2)cc1
InChIInChI=1S/C15H22N2O2/c1-3-12-4-6-13(7-5-12)17-9-8-14(10-17)16(2)11-15(18)19/h4-7,14H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyPPNWHKYFDTXJAS-UHFFFAOYSA-N
XLogP1.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid (CID 117004246) is 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid is CCc1ccc(N2CCC(N(C)CC(=O)O)C2)cc1.
What is the InChIKey of 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is PPNWHKYFDTXJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-12-4-6-13(7-5-12)17-9-8-14(10-17)16(2)11-15(18)19/h4-7,14H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid?
2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 262.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethylphenyl)pyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 117004246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).