tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride

C13H25ClN2O3 — CID 172550573

IUPACtert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride
SMILESCC(C)(C)N(C(=O)O)C1CCCN2C[C@@H](O)CC12.Cl
InChIInChI=1S/C13H24N2O3.ClH/c1-13(2,3)15(12(17)18)10-5-4-6-14-8-9(16)7-11(10)14;/h9-11,16H,4-8H2,1-3H3,(H,17,18);1H/t9-,10?,11?;/m0./s1
InChIKeyDTUTWEUYKIMAFH-IGUXDCQPSA-N
MW292.81 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride

tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride (PubChem CID 172550573) has the molecular formula C13H25ClN2O3 and a molecular weight of 292.81 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride
PubChem CID172550573
Molecular FormulaC13H25ClN2O3
Molecular Weight292.81 g/mol
Exact Mass292.16
IUPAC Nametert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride
SMILESCC(C)(C)N(C(=O)O)C1CCCN2C[C@@H](O)CC12.Cl
InChIInChI=1S/C13H24N2O3.ClH/c1-13(2,3)15(12(17)18)10-5-4-6-14-8-9(16)7-11(10)14;/h9-11,16H,4-8H2,1-3H3,(H,17,18);1H/t9-,10?,11?;/m0./s1
InChIKeyDTUTWEUYKIMAFH-IGUXDCQPSA-N
XLogP1.78
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl-[(1R,2S)-2-hydroxycyclohexyl]carbamic acid
CID 69297604
tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid
CID 66787733
(2R,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-2,8-diol
CID 10820830
tert-butyl-[(1R,2S,4S)-2-fluoro-4-hydroxycyclohexyl]carbamic acid
CID 67035009
2-(3-hydroxypiperidin-1-yl)cyclobutane-1-carboxylic acid
CID 80996172
tert-butyl-(1-cyclobutylpiperidin-4-yl)carbamic acid
CID 66868621
tert-butyl-(3-hydroxypiperidin-4-yl)carbamic acid
CID 67307566
2-(3-hydroxypiperidin-1-yl)cyclopentane-1-carboxylic acid
CID 83821308
tert-butyl-[(1R,2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
CID 67056480
[(1R,3S)-3-aminocyclohexyl]-tert-butylcarbamic acid
CID 67070328
tert-butyl(6-oxabicyclo[3.1.0]hexan-3-yl)carbamic acid
CID 130431191
tert-butyl-(3-morpholin-4-ylcyclobutyl)carbamic acid
CID 175312691

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride?
The IUPAC name of tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride (CID 172550573) is tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride.
What is the SMILES notation for tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride?
The canonical SMILES for tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride is CC(C)(C)N(C(=O)O)C1CCCN2C[C@@H](O)CC12.Cl.
What is the InChIKey of tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride?
The InChIKey is DTUTWEUYKIMAFH-IGUXDCQPSA-N. The full InChI is InChI=1S/C13H24N2O3.ClH/c1-13(2,3)15(12(17)18)10-5-4-6-14-8-9(16)7-11(10)14;/h9-11,16H,4-8H2,1-3H3,(H,17,18);1H/t9-,10?,11?;/m0./s1.
What are the key properties of tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride?
tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride has a molecular weight of 292.81 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 172550573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).