tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate

C21H26FNO3 — CID 175169261

IUPACtert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(F)c(Cc2ccccc2)c1
InChIInChI=1S/C21H26FNO3/c1-21(2,3)26-20(24)23-12-7-13-25-18-10-11-19(22)17(15-18)14-16-8-5-4-6-9-16/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,23,24)
InChIKeyXRCNTYUIFWWHOC-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate

tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate (PubChem CID 175169261) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate
PubChem CID175169261
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Nametert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(F)c(Cc2ccccc2)c1
InChIInChI=1S/C21H26FNO3/c1-21(2,3)26-20(24)23-12-7-13-25-18-10-11-19(22)17(15-18)14-16-8-5-4-6-9-16/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,23,24)
InChIKeyXRCNTYUIFWWHOC-UHFFFAOYSA-N
XLogP4.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.71
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

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CID 156901287
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CID 164513589
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
CID 66628798
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate (CID 175169261) is tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(F)c(Cc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate?
The InChIKey is XRCNTYUIFWWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-21(2,3)26-20(24)23-12-7-13-25-18-10-11-19(22)17(15-18)14-16-8-5-4-6-9-16/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate?
tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate has a molecular weight of 359.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-benzyl-4-fluorophenoxy)propyl]carbamate is sourced from PubChem (CID 175169261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).