(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate

C25H18F5NO4 — CID 56777312

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
SMILESCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H18F5NO4/c1-25(2,23(32)35-22-20(29)18(27)17(26)19(28)21(22)30)31-24(33)34-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,31,33)
InChIKeyPDEFGIOLSNLEJT-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.60
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate

(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate (PubChem CID 56777312) has the molecular formula C25H18F5NO4 and a molecular weight of 491.41 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
PubChem CID56777312
Molecular FormulaC25H18F5NO4
Molecular Weight491.41 g/mol
Exact Mass491.12
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
SMILESCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H18F5NO4/c1-25(2,23(32)35-22-20(29)18(27)17(26)19(28)21(22)30)31-24(33)34-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,31,33)
InChIKeyPDEFGIOLSNLEJT-UHFFFAOYSA-N
XLogP5.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.60
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate 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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-2-methylpropanoate
CID 15384394
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate
CID 167704359
Se-(2-formylphenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropaneselenoate
CID 140685282
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate
CID 102417698
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate (CID 56777312) is (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate is CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
The InChIKey is PDEFGIOLSNLEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5NO4/c1-25(2,23(32)35-22-20(29)18(27)17(26)19(28)21(22)30)31-24(33)34-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,31,33).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate has a molecular weight of 491.41 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate is sourced from PubChem (CID 56777312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).