tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate

C82H113N11O16 — CID 160809144

About tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate

tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate (PubChem CID 160809144) has the molecular formula C82H113N11O16 and a molecular weight of 1508.87 g/mol. Its IUPAC name is tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate
• PubChem CID: 160809144
• Molecular Formula: C82H113N11O16
• Molecular Weight: 1508.87 g/mol
• Exact Mass: 1507.84
• IUPAC Name: tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate
• SMILES: COC(=O)c1cccoc1=O.C[C@@H]1CCC[C@H](C#N)C1.C[C@@H]1CCC[C@H](C(=O)O)C1.C[C@@H]1CCC[C@H](C(N)=O)C1.[C-]#[N+][C@@H]1CCC[C@H](N)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(C(=O)O)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(C(=O)OC)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(NC(=O)OC(C)(C)C)c2=O)C1
• InChI: InChI=1S/C17H23N3O3.C14H16N2O3.C13H14N2O3.C8H15NO.C8H13N.C8H14O2.C7H12N2.C7H6O4/c1-17(2,3)23-16(22)19-14-9-6-10-20(15(14)21)13-8-5-7-12(11-13)18-4;1-15-10-5-3-6-11(9-10)16-8-4-7-12(13(16)17)14(18)19-2;1-14-9-4-2-5-10(8-9)15-7-3-6-11(12(15)16)13(17)18;1-6-3-2-4-7(5-6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-6-3-2-4-7(5-6)8(9)10;1-9-7-4-2-3-6(8)5-7;1-10-6(8)5-3-2-4-11-7(5)9/h6,9-10,12-13H,5,7-8,11H2,1-3H3,(H,19,22);4,7-8,10-11H,3,5-6,9H2,2H3;3,6-7,9-10H,2,4-5,8H2,(H,17,18);6-7H,2-5H2,1H3,(H2,9,10);7-8H,2-5H2,1H3;6-7H,2-5H2,1H3,(H,9,10);6-7H,2-5,8H2;2-4H,1H3/t12-,13+;10-,11+;9-,10+;6-,7+;7-,8+;2*6-,7+;/m1111110./s1
• InChIKey: SEBWVMSJDODCEW-CICLUIPXSA-N
• XLogP: 14.72
• TPSA: 372.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.87
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate?

The IUPAC name of tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate (CID 160809144) is tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate.

What is the SMILES notation for tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate?

The canonical SMILES for tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate is COC(=O)c1cccoc1=O.C[C@@H]1CCC[C@H](C#N)C1.C[C@@H]1CCC[C@H](C(=O)O)C1.C[C@@H]1CCC[C@H](C(N)=O)C1.[C-]#[N+][C@@H]1CCC[C@H](N)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(C(=O)O)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(C(=O)OC)c2=O)C1.[C-]#[N+][C@@H]1CCC[C@H](n2cccc(NC(=O)OC(C)(C)C)c2=O)C1.

What is the InChIKey of tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate?

The InChIKey is SEBWVMSJDODCEW-CICLUIPXSA-N. The full InChI is InChI=1S/C17H23N3O3.C14H16N2O3.C13H14N2O3.C8H15NO.C8H13N.C8H14O2.C7H12N2.C7H6O4/c1-17(2,3)23-16(22)19-14-9-6-10-20(15(14)21)13-8-5-7-12(11-13)18-4;1-15-10-5-3-6-11(9-10)16-8-4-7-12(13(16)17)14(18)19-2;1-14-9-4-2-5-10(8-9)15-7-3-6-11(12(15)16)13(17)18;1-6-3-2-4-7(5-6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-6-3-2-4-7(5-6)8(9)10;1-9-7-4-2-3-6(8)5-7;1-10-6(8)5-3-2-4-11-7(5)9/h6,9-10,12-13H,5,7-8,11H2,1-3H3,(H,19,22);4,7-8,10-11H,3,5-6,9H2,2H3;3,6-7,9-10H,2,4-5,8H2,(H,17,18);6-7H,2-5H2,1H3,(H2,9,10);7-8H,2-5H2,1H3;6-7H,2-5H2,1H3,(H,9,10);6-7H,2-5,8H2;2-4H,1H3/t12-,13+;10-,11+;9-,10+;6-,7+;7-,8+;2*6-,7+;/m1111110./s1.

What are the key properties of tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate?

tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate has a molecular weight of 1508.87 g/mol, XLogP of 14.72, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxo-3-pyridinyl]carbamate;cis-(1S,3R)-3-isocyanocyclohexan-1-amine;cis-(1S,3R)-3-methylcyclohexane-1-carbonitrile;cis-(1S,3R)-3-methylcyclohexane-1-carboxamide;cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,3R)-3-isocyanocyclohexyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate is sourced from PubChem (CID 160809144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).