[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C20H24Cl2N2O3 — CID 8021591

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24Cl2N2O3/c1-11(20-6-12-2-13(7-20)4-14(3-12)8-20)24-17(25)10-27-19(26)15-5-16(21)18(22)23-9-15/h5,9,11-14H,2-4,6-8,10H2,1H3,(H,24,25)/t11-,12?,13?,14?,20?/m1/s1
InChIKeyHCTWBDKTQCKPHR-JIEKGTPASA-N
MW411.33 g/mol
LogP4.27
Rot. Bonds5

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021591) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021591
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24Cl2N2O3/c1-11(20-6-12-2-13(7-20)4-14(3-12)8-20)24-17(25)10-27-19(26)15-5-16(21)18(22)23-9-15/h5,9,11-14H,2-4,6-8,10H2,1H3,(H,24,25)/t11-,12?,13?,14?,20?/m1/s1
InChIKeyHCTWBDKTQCKPHR-JIEKGTPASA-N
XLogP4.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397258
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724671
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7922692
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021492

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 8021591) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is C[C@@H](NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is HCTWBDKTQCKPHR-JIEKGTPASA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-11(20-6-12-2-13(7-20)4-14(3-12)8-20)24-17(25)10-27-19(26)15-5-16(21)18(22)23-9-15/h5,9,11-14H,2-4,6-8,10H2,1H3,(H,24,25)/t11-,12?,13?,14?,20?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 411.33 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).