(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C25H31N2O4+ — CID 168783067

IUPAC(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCC[C@@]1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C25H30N2O4/c1-4-25(13-14-27(2,3)16-25)22(23(28)29)26-24(30)31-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-22H,4,13-16H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,25+/m0/s1
InChIKeyHIWNPWAALMYRDJ-WIOPSUGQSA-O
MW423.53 g/mol
LogP3.85
Rot. Bonds6

About (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 168783067) has the molecular formula C25H31N2O4+ and a molecular weight of 423.53 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID168783067
Molecular FormulaC25H31N2O4+
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESCC[C@@]1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C25H30N2O4/c1-4-25(13-14-27(2,3)16-25)22(23(28)29)26-24(30)31-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-22H,4,13-16H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,25+/m0/s1
InChIKeyHIWNPWAALMYRDJ-WIOPSUGQSA-O
XLogP3.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[(3S)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782926
(2S)-2-[(3S)-3-but-2-ynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782934
(2R)-2-[(3S)-3-(2-azidoethyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783097
(2S)-2-[(3R)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783129
(2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783024
(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782950
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid
CID 168783013
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
CID 135151747
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 168783067) is (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is CC[C@@]1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1.
What is the InChIKey of (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is HIWNPWAALMYRDJ-WIOPSUGQSA-O. The full InChI is InChI=1S/C25H30N2O4/c1-4-25(13-14-27(2,3)16-25)22(23(28)29)26-24(30)31-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h5-12,21-22H,4,13-16H2,1-3H3,(H-,26,28,29,30)/p+1/t22-,25+/m0/s1.
What are the key properties of (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 423.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 168783067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).