ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C28H28N2O4 — CID 170461648

IUPACethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1C
InChIInChI=1S/C28H28N2O4/c1-4-33-27(31)26-18(2)20(19(3)30-26)11-9-10-16-29-28(32)34-17-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-8,12-15,25,30H,4,10,16-17H2,1-3H3,(H,29,32)
InChIKeyVNKWXRSGQINTLB-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.09
Rot. Bonds6

About ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 170461648) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID170461648
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Nameethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1C
InChIInChI=1S/C28H28N2O4/c1-4-33-27(31)26-18(2)20(19(3)30-26)11-9-10-16-29-28(32)34-17-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-8,12-15,25,30H,4,10,16-17H2,1-3H3,(H,29,32)
InChIKeyVNKWXRSGQINTLB-UHFFFAOYSA-N
XLogP5.09
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.09
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'}

Analyze ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460240
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
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-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
CID 170460817
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460412
9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
CID 170460866
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170461156

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 170461648) is ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1C.
What is the InChIKey of ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VNKWXRSGQINTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-4-33-27(31)26-18(2)20(19(3)30-26)11-9-10-16-29-28(32)34-17-25-23-14-7-5-12-21(23)22-13-6-8-15-24(22)25/h5-8,12-15,25,30H,4,10,16-17H2,1-3H3,(H,29,32).
What are the key properties of ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170461648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).