9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate

C25H20N4O2 — CID 170460865

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
SMILES[N-]=[N+]=Nc1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H20N4O2/c26-29-28-19-10-7-9-18(16-19)8-5-6-15-27-25(30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24H,6,15,17H2,(H,27,30)
InChIKeyKTWYVNWIPMPNDR-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.91
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate (PubChem CID 170460865) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
PubChem CID170460865
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
SMILES[N-]=[N+]=Nc1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H20N4O2/c26-29-28-19-10-7-9-18(16-19)8-5-6-15-27-25(30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24H,6,15,17H2,(H,27,30)
InChIKeyKTWYVNWIPMPNDR-UHFFFAOYSA-N
XLogP5.91
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170460570
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
CID 170461542
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(3-propan-2-ylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461580
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate (CID 170460865) is 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate is [N-]=[N+]=Nc1cccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate?
The InChIKey is KTWYVNWIPMPNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c26-29-28-19-10-7-9-18(16-19)8-5-6-15-27-25(30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24H,6,15,17H2,(H,27,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).