[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate

C18H27NO4 — CID 5213454

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCC1CCCO1
InChIInChI=1S/C18H27NO4/c20-16(19-10-15-2-1-3-22-15)11-23-17(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h12-15H,1-11H2,(H,19,20)
InChIKeyCIRCXRNDIGJALJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.04
Rot. Bonds5

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate (PubChem CID 5213454) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate
PubChem CID5213454
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCC1CCCO1
InChIInChI=1S/C18H27NO4/c20-16(19-10-15-2-1-3-22-15)11-23-17(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h12-15H,1-11H2,(H,19,20)
InChIKeyCIRCXRNDIGJALJ-UHFFFAOYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]adamantane-1-carboxamide
CID 7079712
2-(1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide
CID 6457745
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 23327099
N'-(1-adamantyl)-N-(oxolan-2-ylmethyl)butanediamide
CID 3979942
N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide
CID 54787534
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
3-(1-adamantylcarbamoylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 46798188
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589546
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566979
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866432
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate (CID 5213454) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
The InChIKey is CIRCXRNDIGJALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c20-16(19-10-15-2-1-3-22-15)11-23-17(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h12-15H,1-11H2,(H,19,20).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 5213454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).