tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate

C25H31FO3 — CID 173104089

IUPACtert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cc([C@@H]2CCc3cc(C(C)(C)C)ccc3C2)ccc1F
InChIInChI=1S/C25H31FO3/c1-24(2,3)20-11-9-17-13-16(7-8-18(17)14-20)19-10-12-21(26)22(15-19)28-23(27)29-25(4,5)6/h9-12,14-16H,7-8,13H2,1-6H3/t16-/m1/s1
InChIKeyHIVMKEBVSUVBOL-MRXNPFEDSA-N
MW398.52 g/mol
LogP6.71
Rot. Bonds2

About tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate

tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate (PubChem CID 173104089) has the molecular formula C25H31FO3 and a molecular weight of 398.52 g/mol. Its IUPAC name is tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate
PubChem CID173104089
Molecular FormulaC25H31FO3
Molecular Weight398.52 g/mol
Exact Mass398.23
IUPAC Nametert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cc([C@@H]2CCc3cc(C(C)(C)C)ccc3C2)ccc1F
InChIInChI=1S/C25H31FO3/c1-24(2,3)20-11-9-17-13-16(7-8-18(17)14-20)19-10-12-21(26)22(15-19)28-23(27)29-25(4,5)6/h9-12,14-16H,7-8,13H2,1-6H3/t16-/m1/s1
InChIKeyHIVMKEBVSUVBOL-MRXNPFEDSA-N
XLogP6.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate with MolForge

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Related Compounds

4-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexane-1-thiol
CID 142035401
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
6-naphthalen-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 140990323
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
2-(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-6-methylnaphthalene
CID 139848916
2-(7-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
CID 82384252
4-aminosulfanyl-1-[6-(3,4-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexan-1-ol
CID 142035398
6-(4-fluorophenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852847
2-methyl-6-[6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139848715
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
6-[4-(2-amino-2-methylpropyl)phenyl]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 88581050

Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate?
The IUPAC name of tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate (CID 173104089) is tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate.
What is the SMILES notation for tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate?
The canonical SMILES for tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate is CC(C)(C)OC(=O)Oc1cc([C@@H]2CCc3cc(C(C)(C)C)ccc3C2)ccc1F.
What is the InChIKey of tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate?
The InChIKey is HIVMKEBVSUVBOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31FO3/c1-24(2,3)20-11-9-17-13-16(7-8-18(17)14-20)19-10-12-21(26)22(15-19)28-23(27)29-25(4,5)6/h9-12,14-16H,7-8,13H2,1-6H3/t16-/m1/s1.
What are the key properties of tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate?
tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate has a molecular weight of 398.52 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-[(2R)-6-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl]-2-fluorophenyl] carbonate is sourced from PubChem (CID 173104089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).