[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid

C24H21FN2O4 — CID 175259532

IUPAC[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)F
InChIInChI=1S/C24H21FN2O4/c25-22(29)20(26-23(30)31)16-21(28)27-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,26H,16H2,(H,27,28)(H,30,31)
InChIKeyUELLUROYASHXSR-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.62
Rot. Bonds8

About [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid

[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid (PubChem CID 175259532) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
PubChem CID175259532
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
SMILESO=C(O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)F
InChIInChI=1S/C24H21FN2O4/c25-22(29)20(26-23(30)31)16-21(28)27-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,26H,16H2,(H,27,28)(H,30,31)
InChIKeyUELLUROYASHXSR-UHFFFAOYSA-N
XLogP3.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-azaniumyl-4-oxo-4-(tritylamino)butanoate
CID 9208986
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
(3S)-3-amino-6-oxo-6-(tritylamino)hexanoic acid
CID 121225741
[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
CID 68827681
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
tert-butyl N-[(2S)-1-[6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]hex-3-enylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727804
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
CID 138114608
(3S)-3-methyl-4-oxo-N-tritylnon-8-enamide
CID 160543510
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid
CID 146382015

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
The IUPAC name of [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid (CID 175259532) is [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid is O=C(O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)F.
What is the InChIKey of [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
The InChIKey is UELLUROYASHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c25-22(29)20(26-23(30)31)16-21(28)27-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,26H,16H2,(H,27,28)(H,30,31).
What are the key properties of [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid has a molecular weight of 420.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 175259532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).