[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C25H36ClNO3 — CID 7843970

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36ClNO3/c1-15(23-6-16-2-17(7-23)4-18(3-16)8-23)27-21(28)13-30-22(29)24-9-19-5-20(10-24)12-25(26,11-19)14-24/h15-20H,2-14H2,1H3,(H,27,28)/t15-,16?,17?,18?,19-,20+,23?,24?,25?/m1/s1
InChIKeyFKFHMUBPIZNVLP-OXTMIURXSA-N
MW434.02 g/mol
LogP4.83
Rot. Bonds5

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7843970) has the molecular formula C25H36ClNO3 and a molecular weight of 434.02 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7843970
Molecular FormulaC25H36ClNO3
Molecular Weight434.02 g/mol
Exact Mass433.24
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36ClNO3/c1-15(23-6-16-2-17(7-23)4-18(3-16)8-23)27-21(28)13-30-22(29)24-9-19-5-20(10-24)12-25(26,11-19)14-24/h15-20H,2-14H2,1H3,(H,27,28)/t15-,16?,17?,18?,19-,20+,23?,24?,25?/m1/s1
InChIKeyFKFHMUBPIZNVLP-OXTMIURXSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.02
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate with MolForge

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Related Compounds

(2-Oxo-2-piperidin-1-ylethyl) 3-chloroadamantane-1-carboxylate
CID 4404672
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 3335273
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 4028657
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4568055
Methyl 1-adamantyl[(3-cyclohexylpropanoyl)amino]acetate
CID 2882882
[2-(Cyclopropylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 3874500
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 3878823
[2-[(2-Methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 16270456
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2123245
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2358404
(2-oxo-2-piperidin-1-ylethyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2358501
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7843970) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is C[C@@H](NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is FKFHMUBPIZNVLP-OXTMIURXSA-N. The full InChI is InChI=1S/C25H36ClNO3/c1-15(23-6-16-2-17(7-23)4-18(3-16)8-23)27-21(28)13-30-22(29)24-9-19-5-20(10-24)12-25(26,11-19)14-24/h15-20H,2-14H2,1H3,(H,27,28)/t15-,16?,17?,18?,19-,20+,23?,24?,25?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 434.02 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7843970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).