ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H36N4O3 — CID 70681454

IUPACethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)N1[C@H](C)CCC[C@@H]1C)C2
InChIInChI=1S/C20H36N4O3/c1-4-27-20(26)24-17-8-9-18(24)13-16(12-17)21-10-11-22-19(25)23-14(2)6-5-7-15(23)3/h14-18,21H,4-13H2,1-3H3,(H,22,25)/t14-,15+,16?,17-,18+
InChIKeyWJZPRHGNRRYURO-NUIAMIPMSA-N
MW380.53 g/mol
LogP2.70
Rot. Bonds5

About ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70681454) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70681454
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Nameethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)N1[C@H](C)CCC[C@@H]1C)C2
InChIInChI=1S/C20H36N4O3/c1-4-27-20(26)24-17-8-9-18(24)13-16(12-17)21-10-11-22-19(25)23-14(2)6-5-7-15(23)3/h14-18,21H,4-13H2,1-3H3,(H,22,25)/t14-,15+,16?,17-,18+
InChIKeyWJZPRHGNRRYURO-NUIAMIPMSA-N
XLogP2.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,5S)-3-[2-(piperidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70691923
ethyl (1R,5S)-3-[2-(morpholine-4-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70687733
ethyl (1R,5S)-3-[2-(pyrrolidine-1-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70691924
ethyl (1R,5S)-3-[2-(cyclopropylcarbamoylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70693977
Ethyl 4-[[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 172437321
Ethyl 4-[[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]amino]piperidine-1-carboxylate
CID 172437503
Ethyl 4-(4-aminopiperidine-1-carbonyl)piperazine-1-carboxylate
CID 21882583
cis (+/-)-ethyl 4-(2-oxooctahydro-1H-benzimidazol-1-yl)-1,4'-bipiperidine-1'-carboxylate
CID 23627925
Isopropyl 4-((3aS,7aS)-2-oxooctahydro-1H-benzo[d]imidazol-1-yl)-1,4'-bipiperidine-1'-carboxylate
CID 24882982
ethyl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883034
cis-(+/-)-Isopropyl 4-(2-oxooctahydro-1h-benzimidazol-1-yl)-1,4'-bipiperidine-1'-carboxylate
CID 24883075
propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883076

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70681454) is ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)N1[C@H](C)CCC[C@@H]1C)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WJZPRHGNRRYURO-NUIAMIPMSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-4-27-20(26)24-17-8-9-18(24)13-16(12-17)21-10-11-22-19(25)23-14(2)6-5-7-15(23)3/h14-18,21H,4-13H2,1-3H3,(H,22,25)/t14-,15+,16?,17-,18+.
What are the key properties of ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70681454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).