[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

C17H20Cl2N2O3 — CID 2342750

IUPAC[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H20Cl2N2O3/c1-9(13-5-10-2-3-11(13)4-10)20-16(22)8-24-17(23)12-6-14(18)21-15(19)7-12/h6-7,9-11,13H,2-5,8H2,1H3,(H,20,22)/t9-,10+,11-,13+/m0/s1
InChIKeyLLWIHCIMDFNYPA-SRRSOLGSSA-N
MW371.26 g/mol
LogP3.49
Rot. Bonds5

About [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (PubChem CID 2342750) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
PubChem CID2342750
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H20Cl2N2O3/c1-9(13-5-10-2-3-11(13)4-10)20-16(22)8-24-17(23)12-6-14(18)21-15(19)7-12/h6-7,9-11,13H,2-5,8H2,1H3,(H,20,22)/t9-,10+,11-,13+/m0/s1
InChIKeyLLWIHCIMDFNYPA-SRRSOLGSSA-N
XLogP3.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate with MolForge

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Related Compounds

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate
CID 154834372
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 98285332
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-chlorophenoxy)acetamide
CID 98408218
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443064
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443065
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 98285207
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (CID 2342750) is [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is C[C@H](NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The InChIKey is LLWIHCIMDFNYPA-SRRSOLGSSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-9(13-5-10-2-3-11(13)4-10)20-16(22)8-24-17(23)12-6-14(18)21-15(19)7-12/h6-7,9-11,13H,2-5,8H2,1H3,(H,20,22)/t9-,10+,11-,13+/m0/s1.
What are the key properties of [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 2342750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).