tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate

C20H33NO5 — CID 131737053

IUPACtert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CCCOc1cc(CO)cc(CO)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5/c1-15(2)12-21(19(24)26-20(3,4)5)7-6-8-25-18-10-16(13-22)9-17(11-18)14-23/h9-11,15,22-23H,6-8,12-14H2,1-5H3
InChIKeyUZHKBLGBLRVRFJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.33
Rot. Bonds9

About tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate (PubChem CID 131737053) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate
PubChem CID131737053
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Nametert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CCCOc1cc(CO)cc(CO)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5/c1-15(2)12-21(19(24)26-20(3,4)5)7-6-8-25-18-10-16(13-22)9-17(11-18)14-23/h9-11,15,22-23H,6-8,12-14H2,1-5H3
InChIKeyUZHKBLGBLRVRFJ-UHFFFAOYSA-N
XLogP3.33
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
tert-butyl N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)carbamate
CID 65142781
tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
CID 58531470
tert-butyl N-(2-methylpropyl)-N-(trimethylstannylmethyl)carbamate
CID 10904223
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
tert-butyl N-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
(3-butoxy-5-butylphenyl)methanol
CID 118269486
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[3-[4-(chloromethyl)-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126673446
tert-butyl N-[(2S)-2-hydroxy-3-(hydroxyamino)-3-oxopropyl]-N-(2-methylpropyl)carbamate
CID 21309176
tert-butyl N-(2-aminopropyl)-N-(4-hydroxypentyl)carbamate
CID 87126598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate (CID 131737053) is tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CCCOc1cc(CO)cc(CO)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate?
The InChIKey is UZHKBLGBLRVRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5/c1-15(2)12-21(19(24)26-20(3,4)5)7-6-8-25-18-10-16(13-22)9-17(11-18)14-23/h9-11,15,22-23H,6-8,12-14H2,1-5H3.
What are the key properties of tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate has a molecular weight of 367.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3,5-bis(hydroxymethyl)phenoxy]propyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 131737053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).