(2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid

C19H28NO3+ — CID 66713267

IUPAC(2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid
SMILESC[N+]1(C)CC[C@H](C2([C@](O)(C(=O)O)c3ccccc3)CCCC2)C1
InChIInChI=1S/C19H27NO3/c1-20(2)13-10-16(14-20)18(11-6-7-12-18)19(23,17(21)22)15-8-4-3-5-9-15/h3-5,8-9,16,23H,6-7,10-14H2,1-2H3/p+1/t16-,19+/m0/s1
InChIKeyBGQADAVTHGYXGZ-QFBILLFUSA-O
MW318.44 g/mol
LogP2.62
Rot. Bonds4

About (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid

(2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 66713267) has the molecular formula C19H28NO3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid
PubChem CID66713267
Molecular FormulaC19H28NO3+
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name(2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid
SMILESC[N+]1(C)CC[C@H](C2([C@](O)(C(=O)O)c3ccccc3)CCCC2)C1
InChIInChI=1S/C19H27NO3/c1-20(2)13-10-16(14-20)18(11-6-7-12-18)19(23,17(21)22)15-8-4-3-5-9-15/h3-5,8-9,16,23H,6-7,10-14H2,1-2H3/p+1/t16-,19+/m0/s1
InChIKeyBGQADAVTHGYXGZ-QFBILLFUSA-O
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid?
The IUPAC name of (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid (CID 66713267) is (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid is C[N+]1(C)CC[C@H](C2([C@](O)(C(=O)O)c3ccccc3)CCCC2)C1.
What is the InChIKey of (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid?
The InChIKey is BGQADAVTHGYXGZ-QFBILLFUSA-O. The full InChI is InChI=1S/C19H27NO3/c1-20(2)13-10-16(14-20)18(11-6-7-12-18)19(23,17(21)22)15-8-4-3-5-9-15/h3-5,8-9,16,23H,6-7,10-14H2,1-2H3/p+1/t16-,19+/m0/s1.
What are the key properties of (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid?
(2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 318.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]cyclopentyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 66713267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).