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

C25H27N2O4+ — CID 168783024

IUPAC(2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESC#C[C@@]1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C25H26N2O4/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/h1,5-12,21-22H,13-16H2,2-3H3,(H-,26,28,29,30)/p+1/t22-,25-/m1/s1
InChIKeyQYQLCXICGIRMHP-RCZVLFRGSA-O
MW419.50 g/mol
LogP3.08
Rot. Bonds5

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

(2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 168783024) has the molecular formula C25H27N2O4+ and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID168783024
Molecular FormulaC25H27N2O4+
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name(2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESC#C[C@@]1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1
InChIInChI=1S/C25H26N2O4/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/h1,5-12,21-22H,13-16H2,2-3H3,(H-,26,28,29,30)/p+1/t22-,25-/m1/s1
InChIKeyQYQLCXICGIRMHP-RCZVLFRGSA-O
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3R)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783129
(2R)-2-[(3R)-3-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783067
(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)-1,1-dimethyl-3-prop-2-enylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168782926
(2R)-2-[(3S)-3-(2-azidoethyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783097
(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
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 7146280
(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 (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 168783024) is (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is C#C[C@@]1([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC[N+](C)(C)C1.
What is the InChIKey of (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is QYQLCXICGIRMHP-RCZVLFRGSA-O. The full InChI is InChI=1S/C25H26N2O4/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/h1,5-12,21-22H,13-16H2,2-3H3,(H-,26,28,29,30)/p+1/t22-,25-/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
(2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 419.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-ethynyl-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 168783024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).