(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C25H29N2O4+ — CID 168782950

IUPAC(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESC=CCC1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C[N+](C)(C)C1
InChIInChI=1S/C25H28N2O4/c1-4-13-25(15-27(2,3)16-25)22(23(28)29)26-24(30)31-14-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h4-12,21-22H,1,13-16H2,2-3H3,(H-,26,28,29,30)/p+1/t22-/m0/s1
InChIKeyLUQCMEUCLDUILX-QFIPXVFZSA-O
MW421.52 g/mol
LogP3.63
Rot. Bonds7

About (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 168782950) has the molecular formula C25H29N2O4+ and a molecular weight of 421.52 g/mol. Its IUPAC name is (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID168782950
Molecular FormulaC25H29N2O4+
Molecular Weight421.52 g/mol
Exact Mass421.21
IUPAC Name(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESC=CCC1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C[N+](C)(C)C1
InChIInChI=1S/C25H28N2O4/c1-4-13-25(15-27(2,3)16-25)22(23(28)29)26-24(30)31-14-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h4-12,21-22H,1,13-16H2,2-3H3,(H-,26,28,29,30)/p+1/t22-/m0/s1
InChIKeyLUQCMEUCLDUILX-QFIPXVFZSA-O
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(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)-3-(2-azidoethyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 168783097
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid
CID 168783013
(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
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(2-methyl-1,3-dioxolan-2-yl)acetic acid
CID 135151747
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 168782950) is (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is C=CCC1([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C[N+](C)(C)C1.
What is the InChIKey of (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is LUQCMEUCLDUILX-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H28N2O4/c1-4-13-25(15-27(2,3)16-25)22(23(28)29)26-24(30)31-14-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21/h4-12,21-22H,1,13-16H2,2-3H3,(H-,26,28,29,30)/p+1/t22-/m0/s1.
What are the key properties of (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
(2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 421.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,1-dimethyl-3-prop-2-enylazetidin-1-ium-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 168782950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).