tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C13H23NO3 — CID 45101556

IUPACtert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@@H](O)[C@H]1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-11(15)10-8-6-7-9-14(10)12(16)17-13(2,3)4/h6-7,10-11,15H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyXKWLICGPPKYRLT-GHMZBOCLSA-N
MW241.33 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 45101556) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID45101556
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@@H](O)[C@H]1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-11(15)10-8-6-7-9-14(10)12(16)17-13(2,3)4/h6-7,10-11,15H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyXKWLICGPPKYRLT-GHMZBOCLSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11095619
Tert-butyl6-(hydroxymethyl)-6-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 165886582
tert-butyl N-[(1R,4R)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 10977532
(S)-Tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11790194
tert-butyl N-[(2R)-1-hydroxy-4-methylpent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 23628358
tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23628359
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 24854142
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 24854143
tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101837015
tert-butyl (2S)-2-[(1S)-1-acetyloxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134859693
N-t-butoxycarbonylpseudoephedrine
CID 156583385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 45101556) is tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC[C@@H](O)[C@H]1CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XKWLICGPPKYRLT-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-11(15)10-8-6-7-9-14(10)12(16)17-13(2,3)4/h6-7,10-11,15H,5,8-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 45101556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).