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

C27H27NO7 — CID 171887245

IUPACmethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C27H27NO7/c1-34-26(32)21-11-10-16(14-24(21)30)25(31)23(29)12-13-28-27(33)35-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-11,14,22-23,25,29-31H,12-13,15H2,1H3,(H,28,33)
InChIKeyVLMJCDUQWXOHQV-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.50
Rot. Bonds8

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

methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate (PubChem CID 171887245) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
PubChem CID171887245
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C27H27NO7/c1-34-26(32)21-11-10-16(14-24(21)30)25(31)23(29)12-13-28-27(33)35-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-11,14,22-23,25,29-31H,12-13,15H2,1H3,(H,28,33)
InChIKeyVLMJCDUQWXOHQV-UHFFFAOYSA-N
XLogP3.50
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
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
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
CID 171887008
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[4-(4-acetamidophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887128
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887189
methyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indazole-4-carboxylate
CID 171887610
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-(9H-fluoren-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171887623
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171886818

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate (CID 171887245) is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate is COC(=O)c1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O.
What is the InChIKey of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate?
The InChIKey is VLMJCDUQWXOHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-34-26(32)21-11-10-16(14-24(21)30)25(31)23(29)12-13-28-27(33)35-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-11,14,22-23,25,29-31H,12-13,15H2,1H3,(H,28,33).
What are the key properties of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate?
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate has a molecular weight of 477.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate is sourced from PubChem (CID 171887245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).