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

C25H22N2O4 — CID 170460817

IUPACmethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c[nH]1
InChIInChI=1S/C25H22N2O4/c1-30-24(28)23-14-17(15-27-23)8-6-7-13-26-25(29)31-16-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,14-15,22,27H,7,13,16H2,1H3,(H,26,29)
InChIKeyBJRGFKYXKCPFRO-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.08
Rot. Bonds5

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

methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate (PubChem CID 170460817) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
PubChem CID170460817
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c[nH]1
InChIInChI=1S/C25H22N2O4/c1-30-24(28)23-14-17(15-27-23)8-6-7-13-26-25(29)31-16-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,14-15,22,27H,7,13,16H2,1H3,(H,26,29)
InChIKeyBJRGFKYXKCPFRO-UHFFFAOYSA-N
XLogP4.08
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
CID 170461193
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
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
methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170461389
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
CID 170461687
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate (CID 170460817) is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c[nH]1.
What is the InChIKey of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BJRGFKYXKCPFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-30-24(28)23-14-17(15-27-23)8-6-7-13-26-25(29)31-16-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,14-15,22,27H,7,13,16H2,1H3,(H,26,29).
What are the key properties of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate?
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170460817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).