tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H28N2O4 — CID 101220072

IUPACtert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-11-8-9-18(14(20)22-16(5,6)7)10-12(11)17-13(19)21-15(2,3)4/h8,12H,9-10H2,1-7H3,(H,17,19)/t12-/m1/s1
InChIKeyTXVBDRQUFOKRGA-GFCCVEGCSA-N
MW312.41 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 101220072) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID101220072
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-11-8-9-18(14(20)22-16(5,6)7)10-12(11)17-13(19)21-15(2,3)4/h8,12H,9-10H2,1-7H3,(H,17,19)/t12-/m1/s1
InChIKeyTXVBDRQUFOKRGA-GFCCVEGCSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 101220072) is tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is TXVBDRQUFOKRGA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-11-8-9-18(14(20)22-16(5,6)7)10-12(11)17-13(19)21-15(2,3)4/h8,12H,9-10H2,1-7H3,(H,17,19)/t12-/m1/s1.
What are the key properties of tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101220072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).