methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate

C25H27N3O6 — CID 171887012

IUPACmethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1C
InChIInChI=1S/C25H27N3O6/c1-28-13-20(27-23(28)24(31)33-2)22(30)21(29)11-12-26-25(32)34-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13,19,21-22,29-30H,11-12,14H2,1-2H3,(H,26,32)
InChIKeyJLJSBJWZBSMJMK-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.53
Rot. Bonds8

About methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate

methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate (PubChem CID 171887012) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate
PubChem CID171887012
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1C
InChIInChI=1S/C25H27N3O6/c1-28-13-20(27-23(28)24(31)33-2)22(30)21(29)11-12-26-25(32)34-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13,19,21-22,29-30H,11-12,14H2,1-2H3,(H,26,32)
InChIKeyJLJSBJWZBSMJMK-UHFFFAOYSA-N
XLogP2.53
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-methylpyrazol-3-yl)butyl]carbamate
CID 171887680
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
CID 171887008
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
CID 171887245
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl]carbamate
CID 171886290
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
CID 171887497
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3-methylthiophen-2-yl)butyl]carbamate
CID 171886026
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
methyl 6-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyridine-3-carboxylate
CID 171887266
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate?
The IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate (CID 171887012) is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate?
The canonical SMILES for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate is COC(=O)c1nc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1C.
What is the InChIKey of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate?
The InChIKey is JLJSBJWZBSMJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-28-13-20(27-23(28)24(31)33-2)22(30)21(29)11-12-26-25(32)34-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13,19,21-22,29-30H,11-12,14H2,1-2H3,(H,26,32).
What are the key properties of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate?
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 171887012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).