9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate

C28H31NO5 — CID 170835429

IUPAC9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)c1cccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1O
InChIInChI=1S/C28H31NO5/c1-28(2,3)23-14-8-13-21(25(23)31)26(32)24(30)15-29-27(33)34-16-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22/h4-14,22,24,26,30-32H,15-16H2,1-3H3,(H,29,33)
InChIKeyWYKTVSPBVIBDOY-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.62
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170835429) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170835429
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)c1cccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1O
InChIInChI=1S/C28H31NO5/c1-28(2,3)23-14-8-13-21(25(23)31)26(32)24(30)15-29-27(33)34-16-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22/h4-14,22,24,26,30-32H,15-16H2,1-3H3,(H,29,33)
InChIKeyWYKTVSPBVIBDOY-UHFFFAOYSA-N
XLogP4.62
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.62
H-Bond Donors ≤ 54
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-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833785
9H-fluoren-9-ylmethyl N-(2,3-dihydroxy-3-naphthalen-1-ylpropyl)carbamate
CID 170834360
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl]carbamate
CID 170835026
9H-fluoren-9-ylmethyl N-[3-(2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833706
9H-fluoren-9-ylmethyl N-[3-(2-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833835
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834499
9H-fluoren-9-ylmethyl N-[3-(3-chloro-2-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833747
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-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 170835429) is 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)c1cccc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is WYKTVSPBVIBDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-28(2,3)23-14-8-13-21(25(23)31)26(32)24(30)15-29-27(33)34-16-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22/h4-14,22,24,26,30-32H,15-16H2,1-3H3,(H,29,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(3-tert-butyl-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170835429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).