tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C12H21NO4 — CID 123206923

IUPACtert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=CCN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-16-4)10(14)7-13/h5,10,14H,6-8H2,1-4H3
InChIKeyQNNKSZCFPWUOHC-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds2

About tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 123206923) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID123206923
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=CCN(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-16-4)10(14)7-13/h5,10,14H,6-8H2,1-4H3
InChIKeyQNNKSZCFPWUOHC-UHFFFAOYSA-N
XLogP1.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-hydroxy-4-(methoxymethyl)-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

tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 117205489
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 167461421
tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141469066
tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101090661
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123631799
tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
CID 174848974
tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
CID 170718382
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 123206923) is tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCC1=CCN(C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QNNKSZCFPWUOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-6-5-9(8-16-4)10(14)7-13/h5,10,14H,6-8H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 123206923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).