[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C22H26FNO3 — CID 175498078

IUPAC[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1cccc(-c2cc3c(cc2F)[C@H](OC(N)=O)C(C)(C)C3)c1
InChIInChI=1S/C22H26FNO3/c1-4-5-9-26-16-8-6-7-14(10-16)17-11-15-13-22(2,3)20(27-21(24)25)18(15)12-19(17)23/h6-8,10-12,20H,4-5,9,13H2,1-3H3,(H2,24,25)/t20-/m0/s1
InChIKeyQUKUIDPUZIKCNI-FQEVSTJZSA-N
MW371.45 g/mol
LogP5.39
Rot. Bonds6

About [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175498078) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175498078
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1cccc(-c2cc3c(cc2F)[C@H](OC(N)=O)C(C)(C)C3)c1
InChIInChI=1S/C22H26FNO3/c1-4-5-9-26-16-8-6-7-14(10-16)17-11-15-13-22(2,3)20(27-21(24)25)18(15)12-19(17)23/h6-8,10-12,20H,4-5,9,13H2,1-3H3,(H2,24,25)/t20-/m0/s1
InChIKeyQUKUIDPUZIKCNI-FQEVSTJZSA-N
XLogP5.39
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296671
[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296580
[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296936
[5-[3-[2-(dimethylamino)ethoxy]phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 174231699
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 166127357
[6-methoxy-2,2-dimethyl-5-(3-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl] carbamate
CID 175296868
[(1R)-6-ethoxy-5-(4-ethoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498027
[5-(2-chloro-4-methoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296715
[(1R)-5-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498021
[6-fluoro-7-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253145
[(1R)-6-(4-ethylphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175497959
[5-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296893

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175498078) is [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is CCCCOc1cccc(-c2cc3c(cc2F)[C@H](OC(N)=O)C(C)(C)C3)c1.
What is the InChIKey of [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is QUKUIDPUZIKCNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-4-5-9-26-16-8-6-7-14(10-16)17-11-15-13-22(2,3)20(27-21(24)25)18(15)12-19(17)23/h6-8,10-12,20H,4-5,9,13H2,1-3H3,(H2,24,25)/t20-/m0/s1.
What are the key properties of [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 371.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175498078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).