9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate

C25H17F5N2O4 — CID 129450050

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate
SMILESNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H17F5N2O4/c26-19-18(20(27)22(29)23(30)21(19)28)24(34)16(9-17(31)33)32-25(35)36-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,31,33)(H,32,35)/t16-/m0/s1
InChIKeyYMCVFDCGLBVAOI-INIZCTEOSA-N
MW504.41 g/mol
LogP4.35
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate (PubChem CID 129450050) has the molecular formula C25H17F5N2O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate
PubChem CID129450050
Molecular FormulaC25H17F5N2O4
Molecular Weight504.41 g/mol
Exact Mass504.11
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate
SMILESNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H17F5N2O4/c26-19-18(20(27)22(29)23(30)21(19)28)24(34)16(9-17(31)33)32-25(35)36-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,31,33)(H,32,35)/t16-/m0/s1
InChIKeyYMCVFDCGLBVAOI-INIZCTEOSA-N
XLogP4.35
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate
CID 90470899
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-fluoro-1,5-dioxopentan-2-yl]carbamate
CID 10959610
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51340618
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2R)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 175757701
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate (CID 129450050) is 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate is NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate?
The InChIKey is YMCVFDCGLBVAOI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H17F5N2O4/c26-19-18(20(27)22(29)23(30)21(19)28)24(34)16(9-17(31)33)32-25(35)36-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H2,31,33)(H,32,35)/t16-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate has a molecular weight of 504.41 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1,4-dioxo-1-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 129450050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).