ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H35N3O3 — CID 137360309

IUPACethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CCCC1CC(N1C[C@@H]3C(C(=O)N(CC)CC)[C@@H]3C1)C2
InChIInChI=1S/C21H35N3O3/c1-4-22(5-2)20(25)19-17-12-23(13-18(17)19)16-10-14-8-7-9-15(11-16)24(14)21(26)27-6-3/h14-19H,4-13H2,1-3H3/t14?,15?,16?,17-,18+,19?
InChIKeyMIULASZDISGCIJ-XEOYXLTISA-N
MW377.53 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 137360309) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID137360309
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Nameethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CCCC1CC(N1C[C@@H]3C(C(=O)N(CC)CC)[C@@H]3C1)C2
InChIInChI=1S/C21H35N3O3/c1-4-22(5-2)20(25)19-17-12-23(13-18(17)19)16-10-14-8-7-9-15(11-16)24(14)21(26)27-6-3/h14-19H,4-13H2,1-3H3/t14?,15?,16?,17-,18+,19?
InChIKeyMIULASZDISGCIJ-XEOYXLTISA-N
XLogP2.57
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

ethyl 7-[(1R,5S)-6-[cyclopropyl(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137360446
ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate
CID 155794878
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
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 3-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748293
ethyl 3-[ethyl(methoxy)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166890393
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
ethyl 2-[(1R,5S)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137359845
ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138546211
2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid
CID 138546212
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 137360309) is ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)N1C2CCCC1CC(N1C[C@@H]3C(C(=O)N(CC)CC)[C@@H]3C1)C2.
What is the InChIKey of ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MIULASZDISGCIJ-XEOYXLTISA-N. The full InChI is InChI=1S/C21H35N3O3/c1-4-22(5-2)20(25)19-17-12-23(13-18(17)19)16-10-14-8-7-9-15(11-16)24(14)21(26)27-6-3/h14-19H,4-13H2,1-3H3/t14?,15?,16?,17-,18+,19?.
What are the key properties of ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 137360309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).