9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate

C35H39NO3 — CID 68941710

IUPAC9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
SMILESCC1=C(/C=C/c2cccc([C@@H](O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)c2)C(C)(C)CCC1
InChIInChI=1S/C35H39NO3/c1-24-10-9-20-35(2,3)32(24)18-17-25-11-8-12-26(22-25)33(37)19-21-36-34(38)39-23-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h4-8,11-18,22,31,33,37H,9-10,19-21,23H2,1-3H3,(H,36,38)/b18-17+/t33-/m0/s1
InChIKeyRZKVPBHXBPEDKX-UPJZAIRSSA-N
MW521.70 g/mol
LogP8.19
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate

9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (PubChem CID 68941710) has the molecular formula C35H39NO3 and a molecular weight of 521.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
PubChem CID68941710
Molecular FormulaC35H39NO3
Molecular Weight521.70 g/mol
Exact Mass521.29
IUPAC Name9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
SMILESCC1=C(/C=C/c2cccc([C@@H](O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)c2)C(C)(C)CCC1
InChIInChI=1S/C35H39NO3/c1-24-10-9-20-35(2,3)32(24)18-17-25-11-8-12-26(22-25)33(37)19-21-36-34(38)39-23-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h4-8,11-18,22,31,33,37H,9-10,19-21,23H2,1-3H3,(H,36,38)/b18-17+/t33-/m0/s1
InChIKeyRZKVPBHXBPEDKX-UPJZAIRSSA-N
XLogP8.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
CID 68941377
9H-fluoren-9-ylmethyl N-[4-(3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886253
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 170493030
9H-fluoren-9-ylmethyl N-[3-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propyl]-N-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylamino]butyl]carbamate
CID 11707827
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
CID 170492054
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]carbamate
CID 171887228
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[4-(4-acetamidophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887128

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (CID 68941710) is 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate is CC1=C(/C=C/c2cccc([C@@H](O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)c2)C(C)(C)CCC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
The InChIKey is RZKVPBHXBPEDKX-UPJZAIRSSA-N. The full InChI is InChI=1S/C35H39NO3/c1-24-10-9-20-35(2,3)32(24)18-17-25-11-8-12-26(22-25)33(37)19-21-36-34(38)39-23-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h4-8,11-18,22,31,33,37H,9-10,19-21,23H2,1-3H3,(H,36,38)/b18-17+/t33-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?
9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 8.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate is sourced from PubChem (CID 68941710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).