9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate

C25H26FN3O4 — CID 171886600

IUPAC9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cc(F)cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C25H26FN3O4/c26-14-11-19(23(28)21(27)12-14)24(31)22(30)9-10-29-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,11-12,20,22,24,30-31H,9-10,13,27-28H2,(H,29,32)
InChIKeyRCJLLWWARYXRLV-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.31
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886600) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886600
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cc(F)cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C25H26FN3O4/c26-14-11-19(23(28)21(27)12-14)24(31)22(30)9-10-29-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,11-12,20,22,24,30-31H,9-10,13,27-28H2,(H,29,32)
InChIKeyRCJLLWWARYXRLV-UHFFFAOYSA-N
XLogP3.31
TPSA130.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(3-amino-5-fluoro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886279
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298
9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887750
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171887048
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887545
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171886600) is 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate is Nc1cc(F)cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1N.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is RCJLLWWARYXRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-14-11-19(23(28)21(27)12-14)24(31)22(30)9-10-29-25(32)33-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,11-12,20,22,24,30-31H,9-10,13,27-28H2,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 451.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).