tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H32N2O4 — CID 134841636

IUPACtert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@@H]([C@H]2C=CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C20H32N2O4/c1-19(2,3)25-17(23)21-11-7-9-15(13-21)16-10-8-12-22(14-16)18(24)26-20(4,5)6/h7-10,15-16H,11-14H2,1-6H3/t15-,16+
InChIKeySVNHBPBJPQISDT-IYBDPMFKSA-N
MW364.49 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134841636) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134841636
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nametert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@@H]([C@H]2C=CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C20H32N2O4/c1-19(2,3)25-17(23)21-11-7-9-15(13-21)16-10-8-12-22(14-16)18(24)26-20(4,5)6/h7-10,15-16H,11-14H2,1-6H3/t15-,16+
InChIKeySVNHBPBJPQISDT-IYBDPMFKSA-N
XLogP3.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134841636) is tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@@H]([C@H]2C=CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SVNHBPBJPQISDT-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-19(2,3)25-17(23)21-11-7-9-15(13-21)16-10-8-12-22(14-16)18(24)26-20(4,5)6/h7-10,15-16H,11-14H2,1-6H3/t15-,16+.
What are the key properties of tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134841636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).