ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H33N3O3 — CID 70681453

IUPACethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)C1CCCCC1)C2
InChIInChI=1S/C19H33N3O3/c1-2-25-19(24)22-16-8-9-17(22)13-15(12-16)20-10-11-21-18(23)14-6-4-3-5-7-14/h14-17,20H,2-13H2,1H3,(H,21,23)/t15?,16-,17+
InChIKeyJWOSDQLOLCQNIM-ALOPSCKCSA-N
MW351.49 g/mol
LogP2.42
Rot. Bonds6

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

ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70681453) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70681453
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Nameethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)C1CCCCC1)C2
InChIInChI=1S/C19H33N3O3/c1-2-25-19(24)22-16-8-9-17(22)13-15(12-16)20-10-11-21-18(23)14-6-4-3-5-7-14/h14-17,20H,2-13H2,1H3,(H,21,23)/t15?,16-,17+
InChIKeyJWOSDQLOLCQNIM-ALOPSCKCSA-N
XLogP2.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-ethyl 3-(cyclohexanecarboxamido)-1,4'-bipiperidine-1'-carboxylate
CID 46872062
ethyl 4-{[N-(cyclohexylcarbonyl)leucyl]amino}piperidine-1-carboxylate
CID 3244566
ethyl 4-({N-[(4-methylcyclohexyl)carbonyl]leucyl}amino)piperidine-1-carboxylate
CID 9550536
ethyl (1S,5R)-8-[2-(cyclohexanecarbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 76327871
ethyl 4-[(3R)-3-(cyclopentanecarbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 46873656
ethyl 4-[N-(cyclohexylcarbonyl)leucyl]piperazine-1-carboxylate
CID 3238124
ethyl 4-{N-[(4-methylcyclohexyl)carbonyl]valyl}piperazine-1-carboxylate
CID 3241156
ethyl 4-({N-[(4-methylcyclohexyl)carbonyl]isoleucyl}amino)piperidine-1-carboxylate
CID 9550398
ethyl 4-{[N-(cyclohexylcarbonyl)valyl]amino}piperidine-1-carboxylate
CID 3240645
Ethyl 4-(cyclohexanecarbonylamino)piperidine-1-carboxylate
CID 2815507
ethyl 4-({N-[(4-methylcyclohexyl)carbonyl]valyl}amino)piperidine-1-carboxylate
CID 6621140
2-cyclohexyl-N-[1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-4-yl]acetamide
CID 56784567

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70681453) is ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)C1CCCCC1)C2.
What is the InChIKey of ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JWOSDQLOLCQNIM-ALOPSCKCSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-2-25-19(24)22-16-8-9-17(22)13-15(12-16)20-10-11-21-18(23)14-6-4-3-5-7-14/h14-17,20H,2-13H2,1H3,(H,21,23)/t15?,16-,17+.
What are the key properties of ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-3-[2-(cyclohexanecarbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70681453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).