hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate

C7H11NO3 — CID 154349035

IUPAChydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCO)N1CC=CCC1
InChIInChI=1S/C7H11NO3/c9-6-11-7(10)8-4-2-1-3-5-8/h1-2,9H,3-6H2
InChIKeyZFGYWUXHRVHEOI-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.33
Rot. Bonds1

About hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate

hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154349035) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154349035
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namehydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCO)N1CC=CCC1
InChIInChI=1S/C7H11NO3/c9-6-11-7(10)8-4-2-1-3-5-8/h1-2,9H,3-6H2
InChIKeyZFGYWUXHRVHEOI-UHFFFAOYSA-N
XLogP0.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 114408452
4-amino-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409026
[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]urea
CID 130608897
1-(3,6-dihydro-2H-pyridin-1-yl)-2-(dimethylamino)ethanone
CID 91175888
hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159101795
3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-4-methylpentan-1-one
CID 114408795
N-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 130725756
1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
CID 130612859
5-amino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 114409070
3-(aminomethyl)-1-(3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409154
(2R)-2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-1-one
CID 104921204

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate (CID 154349035) is hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCO)N1CC=CCC1.
What is the InChIKey of hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZFGYWUXHRVHEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c9-6-11-7(10)8-4-2-1-3-5-8/h1-2,9H,3-6H2.
What are the key properties of hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate?
hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 157.17 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154349035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).