[(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride

C68H101ClN6O12 — CID 172929308

About [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride

[(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride (PubChem CID 172929308) has the molecular formula C68H101ClN6O12 and a molecular weight of 1230.04 g/mol. Its IUPAC name is [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride
• PubChem CID: 172929308
• Molecular Formula: C68H101ClN6O12
• Molecular Weight: 1230.04 g/mol
• Exact Mass: 1228.72
• IUPAC Name: [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride
• SMILES: C1COCCN1.Cl.N[C@H]1[C@@H]2CC[C@@H](C2)C12CCCC(C(=O)N1CCOCC1)C2.O=C(C1=CCCC2(C1)/C(=N\O)[C@@H]1CC[C@H]2C1)N1CCOCC1.O=C(C1=CCCC2(C1)C(=O)[C@@H]1CC[C@H]2C1)N1CCOCC1.O=C(O)C1=CCCC2(C1)C(=O)[C@@H]1CC[C@H]2C1
• InChI: InChI=1S/C17H24N2O3.C17H28N2O2.C17H23NO3.C13H16O3.C4H9NO.ClH/c20-16(19-6-8-22-9-7-19)13-2-1-5-17(11-13)14-4-3-12(10-14)15(17)18-21;18-15-12-3-4-14(10-12)17(15)5-1-2-13(11-17)16(20)19-6-8-21-9-7-19;19-15-12-3-4-14(10-12)17(15)5-1-2-13(11-17)16(20)18-6-8-21-9-7-18;14-11-8-3-4-10(6-8)13(11)5-1-2-9(7-13)12(15)16;1-3-6-4-2-5-1;/h2,12,14,21H,1,3-11H2;12-15H,1-11,18H2;2,12,14H,1,3-11H2;2,8,10H,1,3-7H2,(H,15,16);5H,1-4H2;1H/b18-15-;;;;;/t12-,14+,17?;12-,13?,14+,15+,17?;12-,14+,17?;8-,10+,13?;;/m1111../s1
• InChIKey: DLOPXNUNWNWHCS-JJDAGYKKSA-N
• XLogP: 8.12
• TPSA: 239.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.04
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride?

The IUPAC name of [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride (CID 172929308) is [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride.

What is the SMILES notation for [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride?

The canonical SMILES for [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride is C1COCCN1.Cl.N[C@H]1[C@@H]2CC[C@@H](C2)C12CCCC(C(=O)N1CCOCC1)C2.O=C(C1=CCCC2(C1)/C(=N\O)[C@@H]1CC[C@H]2C1)N1CCOCC1.O=C(C1=CCCC2(C1)C(=O)[C@@H]1CC[C@H]2C1)N1CCOCC1.O=C(O)C1=CCCC2(C1)C(=O)[C@@H]1CC[C@H]2C1.

What is the InChIKey of [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride?

The InChIKey is DLOPXNUNWNWHCS-JJDAGYKKSA-N. The full InChI is InChI=1S/C17H24N2O3.C17H28N2O2.C17H23NO3.C13H16O3.C4H9NO.ClH/c20-16(19-6-8-22-9-7-19)13-2-1-5-17(11-13)14-4-3-12(10-14)15(17)18-21;18-15-12-3-4-14(10-12)17(15)5-1-2-13(11-17)16(20)19-6-8-21-9-7-19;19-15-12-3-4-14(10-12)17(15)5-1-2-13(11-17)16(20)18-6-8-21-9-7-18;14-11-8-3-4-10(6-8)13(11)5-1-2-9(7-13)12(15)16;1-3-6-4-2-5-1;/h2,12,14,21H,1,3-11H2;12-15H,1-11,18H2;2,12,14H,1,3-11H2;2,8,10H,1,3-7H2,(H,15,16);5H,1-4H2;1H/b18-15-;;;;;/t12-,14+,17?;12-,13?,14+,15+,17?;12-,14+,17?;8-,10+,13?;;/m1111../s1.

What are the key properties of [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride?

[(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride has a molecular weight of 1230.04 g/mol, XLogP of 8.12, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone;[(1S,3Z,4R)-3-hydroxyiminospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-yl]-morpholin-4-ylmethanone;morpholine;(1R,4S)-1'-(morpholine-4-carbonyl)spiro[bicyclo[2.2.1]heptane-3,5'-cyclohexene]-2-one;(1S,4R)-3-oxospiro[bicyclo[2.2.1]heptane-2,5'-cyclohexene]-1'-carboxylic acid;hydrochloride is sourced from PubChem (CID 172929308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).