9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

C26H24N2O4 — CID 170834230

IUPAC9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C#N)ccc1C(O)C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O4/c1-16-12-17(13-27)10-11-18(16)25(30)24(29)14-28-26(31)32-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-12,23-25,29-30H,14-15H2,1H3,(H,28,31)
InChIKeyJRJAHZHKYCRESG-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.80
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170834230) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170834230
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C#N)ccc1C(O)C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O4/c1-16-12-17(13-27)10-11-18(16)25(30)24(29)14-28-26(31)32-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-12,23-25,29-30H,14-15H2,1H3,(H,28,31)
InChIKeyJRJAHZHKYCRESG-UHFFFAOYSA-N
XLogP3.80
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833702
9H-fluoren-9-ylmethyl N-[3-(5-cyano-2-hydroxy-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834855
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833729
9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834232
9H-fluoren-9-ylmethyl N-[3-(2,6-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833730
9H-fluoren-9-ylmethyl N-[3-(2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833706
9H-fluoren-9-ylmethyl N-[3-(2,6-dimethyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833908
9H-fluoren-9-ylmethyl N-[3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834210
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834593
9H-fluoren-9-ylmethyl N-[3-(6-cyano-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834146
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170834230) is 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is Cc1cc(C#N)ccc1C(O)C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is JRJAHZHKYCRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-16-12-17(13-27)10-11-18(16)25(30)24(29)14-28-26(31)32-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-12,23-25,29-30H,14-15H2,1H3,(H,28,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170834230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).