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

C13H23NO4 — CID 11807337

IUPACtert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1CC(O)CO
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-5-4-6-10(14)8-11(16)9-15/h4,6,10-11,15-16H,5,7-9H2,1-3H3
InChIKeyKRHVRILVEAAWCV-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.30
Rot. Bonds3

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

tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11807337) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11807337
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1CC(O)CO
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-5-4-6-10(14)8-11(16)9-15/h4,6,10-11,15-16H,5,7-9H2,1-3H3
InChIKeyKRHVRILVEAAWCV-UHFFFAOYSA-N
XLogP1.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,4R)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 10977532
tert-butyl N-[(2R,3R)-1,2-dihydroxy-5-methylhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 23628356
tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23628359
tert-butyl N-[(2S,3R)-1,2-dihydroxyhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 45101552
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45101556
tert-butyl N-[(2R,3R)-1,2-dihydroxyhex-5-en-3-yl]-N-prop-2-enylcarbamate
CID 56958275
tert-butyl (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101837015
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 11096697
tert-butyl (2S)-2-[(1S)-1,2-dihydroxyethyl]-2,5-dihydropyrrole-1-carboxylate
CID 16069460
(R)-2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylic acid tert-butyl ester
CID 58640170
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11807337) is tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=CC1CC(O)CO.
What is the InChIKey of tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KRHVRILVEAAWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-5-4-6-10(14)8-11(16)9-15/h4,6,10-11,15-16H,5,7-9H2,1-3H3.
What are the key properties of tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,3-dihydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11807337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).