tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate

C18H33NO4 — CID 106508716

IUPACtert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate
SMILESCC(CO)(CNC(=O)OC(C)(C)C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C18H33NO4/c1-16(2,3)23-15(21)19-12-17(4,13-20)11-14-7-10-18(22-14)8-5-6-9-18/h14,20H,5-13H2,1-4H3,(H,19,21)
InChIKeyHMTJNURGWLUBTG-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate (PubChem CID 106508716) has the molecular formula C18H33NO4 and a molecular weight of 327.46 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate
PubChem CID106508716
Molecular FormulaC18H33NO4
Molecular Weight327.46 g/mol
Exact Mass327.24
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate
SMILESCC(CO)(CNC(=O)OC(C)(C)C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C18H33NO4/c1-16(2,3)23-15(21)19-12-17(4,13-20)11-14-7-10-18(22-14)8-5-6-9-18/h14,20H,5-13H2,1-4H3,(H,19,21)
InChIKeyHMTJNURGWLUBTG-UHFFFAOYSA-N
XLogP3.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-2-(aminomethyl)-1-oxaspiro[4.5]decan-8-yl]carbamate
CID 125449749
2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)propane-1,3-diol
CID 102897666
tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
2-(3-chloro-2,2-dimethylpropyl)-1-oxaspiro[4.5]decane
CID 102902077
2-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylcarbamoylamino)propanoic acid
CID 102896511
tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate
CID 106730843
tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 106508706
tert-butyl 6-(hydroxymethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 71762894
tert-butyl N-[2-(hydroxymethyl)-2-[(5-methyloxolan-2-yl)methyl]pentyl]carbamate
CID 106507460
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate (CID 106508716) is tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate is CC(CO)(CNC(=O)OC(C)(C)C)CC1CCC2(CCCC2)O1.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate?
The InChIKey is HMTJNURGWLUBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-16(2,3)23-15(21)19-12-17(4,13-20)11-14-7-10-18(22-14)8-5-6-9-18/h14,20H,5-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate has a molecular weight of 327.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)propyl]carbamate is sourced from PubChem (CID 106508716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).