ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate

C20H32N2O3 — CID 155794878

IUPACethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate
SMILESCCOC(=O)C1CC2(C1)CC(N1C[C@@H]3C(C(=O)N(CC)CC)[C@@H]3C1)C2
InChIInChI=1S/C20H32N2O3/c1-4-21(5-2)18(23)17-15-11-22(12-16(15)17)14-9-20(10-14)7-13(8-20)19(24)25-6-3/h13-17H,4-12H2,1-3H3/t13?,14?,15-,16+,17?,20?
InChIKeyMZKUARXXCCSOTH-BHOFOOIBSA-N
MW348.49 g/mol
LogP2.15
Rot. Bonds6

About ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate

ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate (PubChem CID 155794878) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate
PubChem CID155794878
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nameethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate
SMILESCCOC(=O)C1CC2(C1)CC(N1C[C@@H]3C(C(=O)N(CC)CC)[C@@H]3C1)C2
InChIInChI=1S/C20H32N2O3/c1-4-21(5-2)18(23)17-15-11-22(12-16(15)17)14-9-20(10-14)7-13(8-20)19(24)25-6-3/h13-17H,4-12H2,1-3H3/t13?,14?,15-,16+,17?,20?
InChIKeyMZKUARXXCCSOTH-BHOFOOIBSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-N,N-diethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-azaspiro[3.3]heptan-6-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 146279185
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 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 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137360355
(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 137361864
ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 139482470
ethyl 2-[6-(2-methylpiperidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 142495828
ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 142495838
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 7-oxospiro[3.5]nonane-2-carboxylate
CID 171536506
ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137359825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate (CID 155794878) is ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate is CCOC(=O)C1CC2(C1)CC(N1C[C@@H]3C(C(=O)N(CC)CC)[C@@H]3C1)C2.
What is the InChIKey of ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate?
The InChIKey is MZKUARXXCCSOTH-BHOFOOIBSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-21(5-2)18(23)17-15-11-22(12-16(15)17)14-9-20(10-14)7-13(8-20)19(24)25-6-3/h13-17H,4-12H2,1-3H3/t13?,14?,15-,16+,17?,20?.
What are the key properties of ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate?
ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R)-6-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155794878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).