ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate

C33H34N2O6 — CID 170835564

IUPACethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(O)C(O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c2C)cc1
InChIInChI=1S/C33H34N2O6/c1-4-40-32(38)22-13-15-23(16-14-22)35-20(2)17-28(21(35)3)31(37)30(36)18-34-33(39)41-19-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-17,29-31,36-37H,4,18-19H2,1-3H3,(H,34,39)
InChIKeyDZZMABRVGNBFFO-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.20
Rot. Bonds9

About ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 170835564) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID170835564
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Nameethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(O)C(O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c2C)cc1
InChIInChI=1S/C33H34N2O6/c1-4-40-32(38)22-13-15-23(16-14-22)35-20(2)17-28(21(35)3)31(37)30(36)18-34-33(39)41-19-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-17,29-31,36-37H,4,18-19H2,1-3H3,(H,34,39)
InChIKeyDZZMABRVGNBFFO-UHFFFAOYSA-N
XLogP5.20
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170835559
ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 171857313
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833729
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
9H-fluoren-9-ylmethyl N-[3-(2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833706
9H-fluoren-9-ylmethyl N-(2,3-dihydroxy-3-naphthalen-1-ylpropyl)carbamate
CID 170834360
9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833702
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834232
9H-fluoren-9-ylmethyl N-[3-(4-acetylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834099
9H-fluoren-9-ylmethyl N-[3-(2,6-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833730

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 170835564) is ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C(O)C(O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is DZZMABRVGNBFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-4-40-32(38)22-13-15-23(16-14-22)35-20(2)17-28(21(35)3)31(37)30(36)18-34-33(39)41-19-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-17,29-31,36-37H,4,18-19H2,1-3H3,(H,34,39).
What are the key properties of ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 554.64 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 170835564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).