pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H31NO3 — CID 145380408

IUPACpentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(CCO)CC1.CCCCC
InChIInChI=1S/C11H19NO3.C5H12/c1-9(2)15-11(14)12-6-3-10(4-7-12)5-8-13;1-3-5-4-2/h3,9,13H,4-8H2,1-2H3;3-5H2,1-2H3
InChIKeyCYKCXMWXJOJGNN-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.74
Rot. Bonds5

About pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 145380408) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namepentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID145380408
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Namepentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(CCO)CC1.CCCCC
InChIInChI=1S/C11H19NO3.C5H12/c1-9(2)15-11(14)12-6-3-10(4-7-12)5-8-13;1-3-5-4-2/h3,9,13H,4-8H2,1-2H3;3-5H2,1-2H3
InChIKeyCYKCXMWXJOJGNN-UHFFFAOYSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.74
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

2-(1-Tert-butoxycarbonyl-1,2,5,6-tetrahydropyridin-4-yl)ethanol
CID 22594646
4-(2-Hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid
CID 23017952
4-(2-hydroxyethyl)-3,3-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylic acid t-butyl ester
CID 68826142
propan-2-yl 4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 131998328
propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 132002664
propan-2-yl 4-(2-methoxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 132002760
propan-2-yl 4-[2-(2-methylbutan-2-yloxy)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145380244
propan-2-yl 4-(2-propan-2-yloxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146332633
Tert-butyl 5-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 175943624
Tert-butyl 2-hydroxy-4-methylidenepiperidine-1-carboxylate
CID 176269631
tert-butyl 5-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205670
tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205679

Frequently Asked Questions

What is the IUPAC name of pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 145380408) is pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)OC(=O)N1CC=C(CCO)CC1.CCCCC.
What is the InChIKey of pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CYKCXMWXJOJGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C5H12/c1-9(2)15-11(14)12-6-3-10(4-7-12)5-8-13;1-3-5-4-2/h3,9,13H,4-8H2,1-2H3;3-5H2,1-2H3.
What are the key properties of pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 145380408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).