ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H33N3O4 — CID 137360337

IUPACethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1C[C@@H]3C(C(=O)N4CCC45CCC5)[C@@H]3C1)C2
InChIInChI=1S/C22H33N3O4/c1-2-29-21(27)25-15-8-14(9-16(25)13-28-12-15)23-10-17-18(11-23)19(17)20(26)24-7-6-22(24)4-3-5-22/h14-19H,2-13H2,1H3/t14?,15?,16?,17-,18+,19?
InChIKeyFJDPRENXYKDBEB-XEOYXLTISA-N
MW403.52 g/mol
LogP1.71
Rot. Bonds3

About ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 137360337) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID137360337
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2COCC1CC(N1C[C@@H]3C(C(=O)N4CCC45CCC5)[C@@H]3C1)C2
InChIInChI=1S/C22H33N3O4/c1-2-29-21(27)25-15-8-14(9-16(25)13-28-12-15)23-10-17-18(11-23)19(17)20(26)24-7-6-22(24)4-3-5-22/h14-19H,2-13H2,1H3/t14?,15?,16?,17-,18+,19?
InChIKeyFJDPRENXYKDBEB-XEOYXLTISA-N
XLogP1.71
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 137360337) is ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)N1C2COCC1CC(N1C[C@@H]3C(C(=O)N4CCC45CCC5)[C@@H]3C1)C2.
What is the InChIKey of ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FJDPRENXYKDBEB-XEOYXLTISA-N. The full InChI is InChI=1S/C22H33N3O4/c1-2-29-21(27)25-15-8-14(9-16(25)13-28-12-15)23-10-17-18(11-23)19(17)20(26)24-7-6-22(24)4-3-5-22/h14-19H,2-13H2,1H3/t14?,15?,16?,17-,18+,19?.
What are the key properties of ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1S,5R)-6-(1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 137360337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).