tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C19H32N2O4 — CID 170026666

IUPACtert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC[C@@H]1CC=CC(COC[C@@H]2CC=CCN2C(=O)OC(C)(C)C)N1
InChIInChI=1S/C19H32N2O4/c1-19(2,3)25-18(22)21-11-6-5-10-17(21)14-24-13-16-9-7-8-15(20-16)12-23-4/h5-7,9,15-17,20H,8,10-14H2,1-4H3/t15-,16?,17-/m0/s1
InChIKeyGQYQFCNUKREGJI-QRFGZVGRSA-N
MW352.48 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170026666) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170026666
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC[C@@H]1CC=CC(COC[C@@H]2CC=CCN2C(=O)OC(C)(C)C)N1
InChIInChI=1S/C19H32N2O4/c1-19(2,3)25-18(22)21-11-6-5-10-17(21)14-24-13-16-9-7-8-15(20-16)12-23-4/h5-7,9,15-17,20H,8,10-14H2,1-4H3/t15-,16?,17-/m0/s1
InChIKeyGQYQFCNUKREGJI-QRFGZVGRSA-N
XLogP2.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170026666) is tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC[C@@H]1CC=CC(COC[C@@H]2CC=CCN2C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GQYQFCNUKREGJI-QRFGZVGRSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-19(2,3)25-18(22)21-11-6-5-10-17(21)14-24-13-16-9-7-8-15(20-16)12-23-4/h5-7,9,15-17,20H,8,10-14H2,1-4H3/t15-,16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(methoxymethyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxymethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170026666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).