tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H23NO3 — CID 54756700

IUPACtert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC[C@@H]1CCCO
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-9-5-4-7-11(14)8-6-10-15/h4-5,11,15H,6-10H2,1-3H3/t11-/m1/s1
InChIKeyRXTZENPKLYWQAG-LLVKDONJSA-N
MW241.33 g/mol
LogP2.32
Rot. Bonds3

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

tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 54756700) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID54756700
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC[C@@H]1CCCO
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-9-5-4-7-11(14)8-6-10-15/h4-5,11,15H,6-10H2,1-3H3/t11-/m1/s1
InChIKeyRXTZENPKLYWQAG-LLVKDONJSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 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-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45101556
(R)-2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylic acid tert-butyl ester
CID 58640170
1,1-dimethylethyl (2S)-2-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59363638
Tert-butyl 6-(2-hydroxyethyl)-3,3,5-trimethyl-2,6-dihydropyridine-1-carboxylate
CID 68188790
Tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate
CID 68888448
Tert-butyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72270941
tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 87518848
tert-butyl (2S)-2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144077834
tert-butyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144410126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 54756700) is tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC[C@@H]1CCCO.
What is the InChIKey of tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RXTZENPKLYWQAG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-9-5-4-7-11(14)8-6-10-15/h4-5,11,15H,6-10H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 54756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).