methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate

C26H22N2O4 — CID 170461193

IUPACmethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccn1
InChIInChI=1S/C26H22N2O4/c1-31-25(29)24-16-18(13-15-27-24)8-6-7-14-28-26(30)32-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-13,15-16,23H,7,14,17H2,1H3,(H,28,30)
InChIKeyJOVXYAVKQDJLFO-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.15
Rot. Bonds5

About methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate

methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate (PubChem CID 170461193) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
PubChem CID170461193
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccn1
InChIInChI=1S/C26H22N2O4/c1-31-25(29)24-16-18(13-15-27-24)8-6-7-14-28-26(30)32-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-13,15-16,23H,7,14,17H2,1H3,(H,28,30)
InChIKeyJOVXYAVKQDJLFO-UHFFFAOYSA-N
XLogP4.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylate
CID 170461188
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
CID 170460817
methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170461389
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(6-acetyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170460841
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate (CID 170461193) is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate is COC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccn1.
What is the InChIKey of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate?
The InChIKey is JOVXYAVKQDJLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-31-25(29)24-16-18(13-15-27-24)8-6-7-14-28-26(30)32-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-13,15-16,23H,7,14,17H2,1H3,(H,28,30).
What are the key properties of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate?
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate is sourced from PubChem (CID 170461193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).