methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate

C26H24FNO6 — CID 170834723

IUPACmethyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H24FNO6/c1-33-25(31)15-10-11-22(27)20(12-15)24(30)23(29)13-28-26(32)34-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-12,21,23-24,29-30H,13-14H2,1H3,(H,28,32)
InChIKeyPMNPMXGUSJUTLA-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.55
Rot. Bonds7

About methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate

methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate (PubChem CID 170834723) has the molecular formula C26H24FNO6 and a molecular weight of 465.48 g/mol. Its IUPAC name is methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
PubChem CID170834723
Molecular FormulaC26H24FNO6
Molecular Weight465.48 g/mol
Exact Mass465.16
IUPAC Namemethyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H24FNO6/c1-33-25(31)15-10-11-22(27)20(12-15)24(30)23(29)13-28-26(32)34-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-12,21,23-24,29-30H,13-14H2,1H3,(H,28,32)
InChIKeyPMNPMXGUSJUTLA-UHFFFAOYSA-N
XLogP3.55
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(2-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1H-indole-6-carboxylate
CID 170835557
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834593
methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate
CID 170835177
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833989
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
9H-fluoren-9-ylmethyl N-[3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834066
9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834129
9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833702
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate
CID 170834625

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate (CID 170834723) is methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate?
The InChIKey is PMNPMXGUSJUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO6/c1-33-25(31)15-10-11-22(27)20(12-15)24(30)23(29)13-28-26(32)34-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-12,21,23-24,29-30H,13-14H2,1H3,(H,28,32).
What are the key properties of methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate?
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate has a molecular weight of 465.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate is sourced from PubChem (CID 170834723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).