methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate

C25H24N2O6 — CID 170834625

IUPACmethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H24N2O6/c1-32-24(30)16-10-15(11-26-12-16)23(29)22(28)13-27-25(31)33-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-23,28-29H,13-14H2,1H3,(H,27,31)
InChIKeyOUKPTVMUZJGGKY-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.80
Rot. Bonds7

About methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate

methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate (PubChem CID 170834625) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate
PubChem CID170834625
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namemethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H24N2O6/c1-32-24(30)16-10-15(11-26-12-16)23(29)22(28)13-27-25(31)33-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-23,28-29H,13-14H2,1H3,(H,27,31)
InChIKeyOUKPTVMUZJGGKY-UHFFFAOYSA-N
XLogP2.80
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(5-carbamoyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834171
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-2-carboxylate
CID 170834626
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
CID 170835212
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(6-methoxy-5-methyl-3-pyridinyl)propyl]carbamate
CID 170834286
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
9H-fluoren-9-ylmethyl N-[3-(4-acetylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834099
9H-fluoren-9-ylmethyl N-[3-(3-amino-5-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833868
methyl 5-(3-acetamido-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170830510
9H-fluoren-9-ylmethyl N-[3-(6-cyano-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834146
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propyl]carbamate
CID 170834000
9H-fluoren-9-ylmethyl N-[4-(5-cyano-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886285

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate (CID 170834625) is methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate is COC(=O)c1cncc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate?
The InChIKey is OUKPTVMUZJGGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-32-24(30)16-10-15(11-26-12-16)23(29)22(28)13-27-25(31)33-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-23,28-29H,13-14H2,1H3,(H,27,31).
What are the key properties of methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate?
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-3-carboxylate is sourced from PubChem (CID 170834625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).