dimethyl 2-(adamantane-1-carbonylamino)butanedioate

C17H25NO5 — CID 17426683

IUPACdimethyl 2-(adamantane-1-carbonylamino)butanedioate
SMILESCOC(=O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C17H25NO5/c1-22-14(19)6-13(15(20)23-2)18-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h10-13H,3-9H2,1-2H3,(H,18,21)
InChIKeyVJVDSXRHAOKZRD-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.42
Rot. Bonds5

About dimethyl 2-(adamantane-1-carbonylamino)butanedioate

dimethyl 2-(adamantane-1-carbonylamino)butanedioate (PubChem CID 17426683) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is dimethyl 2-(adamantane-1-carbonylamino)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(adamantane-1-carbonylamino)butanedioate
PubChem CID17426683
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namedimethyl 2-(adamantane-1-carbonylamino)butanedioate
SMILESCOC(=O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C17H25NO5/c1-22-14(19)6-13(15(20)23-2)18-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h10-13H,3-9H2,1-2H3,(H,18,21)
InChIKeyVJVDSXRHAOKZRD-UHFFFAOYSA-N
XLogP1.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(adamantane-1-carbonylamino)butanedioate?
The IUPAC name of dimethyl 2-(adamantane-1-carbonylamino)butanedioate (CID 17426683) is dimethyl 2-(adamantane-1-carbonylamino)butanedioate.
What is the SMILES notation for dimethyl 2-(adamantane-1-carbonylamino)butanedioate?
The canonical SMILES for dimethyl 2-(adamantane-1-carbonylamino)butanedioate is COC(=O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC.
What is the InChIKey of dimethyl 2-(adamantane-1-carbonylamino)butanedioate?
The InChIKey is VJVDSXRHAOKZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-22-14(19)6-13(15(20)23-2)18-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h10-13H,3-9H2,1-2H3,(H,18,21).
What are the key properties of dimethyl 2-(adamantane-1-carbonylamino)butanedioate?
dimethyl 2-(adamantane-1-carbonylamino)butanedioate has a molecular weight of 323.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(adamantane-1-carbonylamino)butanedioate is sourced from PubChem (CID 17426683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).