ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C19H31N3O4 — CID 137360386

IUPACethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC2N1C[C@@H]2C(C(=O)N(CC)OC)[C@@H]2C1
InChIInChI=1S/C19H31N3O4/c1-4-22(25-3)18(23)17-14-10-20(11-15(14)17)16-8-13-7-6-12(16)9-21(13)19(24)26-5-2/h12-17H,4-11H2,1-3H3/t12?,13?,14-,15+,16?,17?
InChIKeyLYMQBZUNHMIBPG-RPWVUCLXSA-N
MW365.47 g/mol
LogP1.58
Rot. Bonds5

About ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 137360386) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID137360386
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Nameethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1CC2N1C[C@@H]2C(C(=O)N(CC)OC)[C@@H]2C1
InChIInChI=1S/C19H31N3O4/c1-4-22(25-3)18(23)17-14-10-20(11-15(14)17)16-8-13-7-6-12(16)9-21(13)19(24)26-5-2/h12-17H,4-11H2,1-3H3/t12?,13?,14-,15+,16?,17?
InChIKeyLYMQBZUNHMIBPG-RPWVUCLXSA-N
XLogP1.58
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-5-[(1S,5R)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 137359826
ethyl 5-[3-(azepane-1-carbonyloxy)azetidin-1-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 146627311
ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
ethyl 3-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137360309
ethyl 5-(4-aminophenoxy)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050606
ethyl (1S,3R,6R,7R)-4-azatricyclo[4.2.1.03,7]nonane-4-carboxylate
CID 129460925
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 3-[ethyl(methoxy)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166890393
ethyl 5-azatricyclo[4.3.1.03,10]decane-5-carboxylate
CID 24978265
ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate
CID 155794878
ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 129379126
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 137360386) is ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)N1CC2CCC1CC2N1C[C@@H]2C(C(=O)N(CC)OC)[C@@H]2C1.
What is the InChIKey of ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LYMQBZUNHMIBPG-RPWVUCLXSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-4-22(25-3)18(23)17-14-10-20(11-15(14)17)16-8-13-7-6-12(16)9-21(13)19(24)26-5-2/h12-17H,4-11H2,1-3H3/t12?,13?,14-,15+,16?,17?.
What are the key properties of ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S,5R)-6-[ethyl(methoxy)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 137360386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).