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

C17H25N3O3S — CID 70685587

IUPACethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccs1)C2
InChIInChI=1S/C17H25N3O3S/c1-2-23-17(22)20-13-5-6-14(20)11-12(10-13)18-7-8-19-16(21)15-4-3-9-24-15/h3-4,9,12-14,18H,2,5-8,10-11H2,1H3,(H,19,21)/t12?,13-,14+
InChIKeyMBWMYGSPBJUFLX-AGUYFDCRSA-N
MW351.47 g/mol
LogP2.22
Rot. Bonds6

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

ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70685587) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70685587
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccs1)C2
InChIInChI=1S/C17H25N3O3S/c1-2-23-17(22)20-13-5-6-14(20)11-12(10-13)18-7-8-19-16(21)15-4-3-9-24-15/h3-4,9,12-14,18H,2,5-8,10-11H2,1H3,(H,19,21)/t12?,13-,14+
InChIKeyMBWMYGSPBJUFLX-AGUYFDCRSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 1245731
N-(1-Methyl-2-(1-piperidinyl)ethyl)-2-thiophenecarboxamide
CID 2971109
5-methyl-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiophene-2-carboxamide
CID 3573521
(4-Isopropyl-piperazin-1-yl)-{5-[(2-methoxy-ethylamino)-methyl]-thiophen-2-yl}-methanone
CID 11587883
Ethyl 3-(thiophen-2-yl)piperazine-1-carboxylate
CID 2771741
ethyl 4-[(2Z)-3-(2-thienyl)-2-(2-thienylcarbonylamino)prop-2-enoyl]piperazinec arboxylate
CID 1724437
2-[[2-(Cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-[1-oxo-2-[[oxo(thiophen-2-yl)methyl]amino]ethyl]amino]acetic acid ethyl ester
CID 3211229
N-[1-(Morpholin-4-YL)-1-(thiophen-2-YL)propan-2-YL]thiophene-2-carboxamide
CID 3237806
Ethyl 4-{3-(2-thienyl)-2-[(2-thienylcarbonyl)amino]acryloyl}-1-piperazinecarboxylate
CID 5347324
N-Cyclohexyl-2-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-acetamide
CID 6603452
N-(2-methyl-2-morpholin-4-ylpropyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 16196057
ethyl (1S,5R)-8-[2-(thiophene-2-carbonylamino)ethylamino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 76331523

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70685587) is ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(NCCNC(=O)c1cccs1)C2.
What is the InChIKey of ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MBWMYGSPBJUFLX-AGUYFDCRSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-2-23-17(22)20-13-5-6-14(20)11-12(10-13)18-7-8-19-16(21)15-4-3-9-24-15/h3-4,9,12-14,18H,2,5-8,10-11H2,1H3,(H,19,21)/t12?,13-,14+.
What are the key properties of ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70685587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).