benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate

C34H30N2O2 — CID 101195615

IUPACbenzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate
SMILESCCCNc1cc(C(=O)OCc2ccccc2)n(C2(c3ccccc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H30N2O2/c1-2-21-35-27-22-32(33(37)38-24-25-13-5-3-6-14-25)36(23-27)34(26-15-7-4-8-16-26)30-19-11-9-17-28(30)29-18-10-12-20-31(29)34/h3-20,22-23,35H,2,21,24H2,1H3
InChIKeyWACPYPNKRCYBGC-UHFFFAOYSA-N
MW498.63 g/mol
LogP7.49
Rot. Bonds8

About benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate

benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate (PubChem CID 101195615) has the molecular formula C34H30N2O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate
PubChem CID101195615
Molecular FormulaC34H30N2O2
Molecular Weight498.63 g/mol
Exact Mass498.23
IUPAC Namebenzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate
SMILESCCCNc1cc(C(=O)OCc2ccccc2)n(C2(c3ccccc3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C34H30N2O2/c1-2-21-35-27-22-32(33(37)38-24-25-13-5-3-6-14-25)36(23-27)34(26-15-7-4-8-16-26)30-19-11-9-17-28(30)29-18-10-12-20-31(29)34/h3-20,22-23,35H,2,21,24H2,1H3
InChIKeyWACPYPNKRCYBGC-UHFFFAOYSA-N
XLogP7.49
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479639
benzyl (2S,3S,4R)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479640
benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 58945282
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
benzyl acetate;N-ethenylpropan-1-amine
CID 161342303
[(3S,5S)-4,4-dimethyl-1-(9-phenylfluoren-9-yl)-5-phenylmethoxycarbonylpyrrolidin-3-yl]oxymethanedithioic acid
CID 10603041
benzyl (2S,4S)-3,3-dimethyl-4-methylsulfanylcarbothioyloxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10840975
2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
CID 67151360
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 142778868

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate?
The IUPAC name of benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate (CID 101195615) is benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate is CCCNc1cc(C(=O)OCc2ccccc2)n(C2(c3ccccc3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate?
The InChIKey is WACPYPNKRCYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2/c1-2-21-35-27-22-32(33(37)38-24-25-13-5-3-6-14-25)36(23-27)34(26-15-7-4-8-16-26)30-19-11-9-17-28(30)29-18-10-12-20-31(29)34/h3-20,22-23,35H,2,21,24H2,1H3.
What are the key properties of benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate?
benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(9-phenylfluoren-9-yl)-4-(propylamino)pyrrole-2-carboxylate is sourced from PubChem (CID 101195615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).