[(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate

C17H23NO5 — CID 7190831

IUPAC[(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@H]1CCOC1=O
InChIInChI=1S/C17H23NO5/c19-14(23-13-1-2-22-15(13)20)9-18-16(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-13H,1-9H2,(H,18,21)/t10?,11?,12?,13-,17?/m0/s1
InChIKeyKVMKPJNUHQLOIH-RQYMUSGFSA-N
MW321.37 g/mol
LogP1.18
Rot. Bonds4

About [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate

[(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 7190831) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID7190831
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@H]1CCOC1=O
InChIInChI=1S/C17H23NO5/c19-14(23-13-1-2-22-15(13)20)9-18-16(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-13H,1-9H2,(H,18,21)/t10?,11?,12?,13-,17?/m0/s1
InChIKeyKVMKPJNUHQLOIH-RQYMUSGFSA-N
XLogP1.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2-oxooxolan-3-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251643
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
CID 88942468
2-[[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]carbamoylamino]ethyl prop-2-enoate
CID 20643852
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
[(3R)-2-oxooxolan-3-yl] 2-(4-chlorophenyl)acetate
CID 8896967
N-(2-amino-2-sulfanylideneethyl)adamantane-1-carboxamide
CID 61126891
[(3R)-2-oxooxolan-3-yl] 2-(4-acetamidophenyl)acetate
CID 8608213
2,2-dimethylbutanoic acid;(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 91553912
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4553339

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate (CID 7190831) is [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@H]1CCOC1=O.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is KVMKPJNUHQLOIH-RQYMUSGFSA-N. The full InChI is InChI=1S/C17H23NO5/c19-14(23-13-1-2-22-15(13)20)9-18-16(21)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-13H,1-9H2,(H,18,21)/t10?,11?,12?,13-,17?/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate?
[(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 321.37 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 7190831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).