tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C24H39NO5 — CID 23655367

IUPACtert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCc2ccc(CCCCCO)cc2)COC(C)(C)OC1
InChIInChI=1S/C24H39NO5/c1-22(2,3)30-21(27)25-24(17-28-23(4,5)29-18-24)15-14-20-12-10-19(11-13-20)9-7-6-8-16-26/h10-13,26H,6-9,14-18H2,1-5H3,(H,25,27)
InChIKeyVWTBZYUHABMCHB-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.37
Rot. Bonds9

About tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 23655367) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID23655367
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Nametert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCc2ccc(CCCCCO)cc2)COC(C)(C)OC1
InChIInChI=1S/C24H39NO5/c1-22(2,3)30-21(27)25-24(17-28-23(4,5)29-18-24)15-14-20-12-10-19(11-13-20)9-7-6-8-16-26/h10-13,26H,6-9,14-18H2,1-5H3,(H,25,27)
InChIKeyVWTBZYUHABMCHB-UHFFFAOYSA-N
XLogP4.37
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2,2-dimethyl-5-[3-[4-(3-phenoxyphenoxy)phenyl]propyl]-1,3-dioxan-5-yl]carbamate
CID 23400748
tert-butyl N-[5-[2-(3-decyl-1,2-oxazol-5-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 142738234
CID 88937585
CID 88937585
tert-butyl N-[2,2-ditert-butyl-5-[2-(4-hydroxyphenyl)ethyl]-1,3,2-dioxasilinan-5-yl]carbamate
CID 23400757
tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
CID 59407623
tert-butyl N-[2,2-dimethyl-5-[(6-octyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-dioxan-5-yl]carbamate
CID 86661768
tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 67092162
[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
CID 86661783
tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 134956578
tert-butyl N-[1-(3-hydroxypropyl)cyclohexyl]carbamate
CID 99988243
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
[2,2-dimethyl-5-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamic acid
CID 152752539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 23655367) is tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(CCc2ccc(CCCCCO)cc2)COC(C)(C)OC1.
What is the InChIKey of tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is VWTBZYUHABMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-22(2,3)30-21(27)25-24(17-28-23(4,5)29-18-24)15-14-20-12-10-19(11-13-20)9-7-6-8-16-26/h10-13,26H,6-9,14-18H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 421.58 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[4-(5-hydroxypentyl)phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 23655367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).