[1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate

C14H24NO4P — CID 141236154

IUPAC[1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1CCCN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24NO4P/c16-20(17,18)19-13-2-1-3-15(13)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2,(H2,16,17,18)
InChIKeyKYSXYKCRTBSHLK-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.49
Rot. Bonds3

About [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate

[1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate (PubChem CID 141236154) has the molecular formula C14H24NO4P and a molecular weight of 301.32 g/mol. Its IUPAC name is [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate
PubChem CID141236154
Molecular FormulaC14H24NO4P
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Name[1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1CCCN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24NO4P/c16-20(17,18)19-13-2-1-3-15(13)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2,(H2,16,17,18)
InChIKeyKYSXYKCRTBSHLK-UHFFFAOYSA-N
XLogP2.49
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-adamantyl)pyrrolidin-2-yl]acetamide
CID 69085045
1-adamantyl dihydrogen phosphate;oxetane
CID 66838482
CID 101258390
CID 101258390
1-adamantyl-(2-methylpyrrolidin-1-yl)methanone
CID 110728183
N-[[(2R)-1-(1-adamantyl)pyrrolidin-2-yl]methyl]-4-bromo-1-methoxynaphthalene-2-carboxamide
CID 10672913
1-azabicyclo[4.1.0]heptan-7-yl dihydrogen phosphate
CID 54527687
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
1-adamantyl(azepan-1-yl)methanone
CID 2838808
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] adamantane-1-carboxylate
CID 7071247
(5S,7R)-3-pyrrolidin-1-yladamantan-1-ol;hydrochloride
CID 134128984

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate?
The IUPAC name of [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate (CID 141236154) is [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate is O=P(O)(O)OC1CCCN1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate?
The InChIKey is KYSXYKCRTBSHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO4P/c16-20(17,18)19-13-2-1-3-15(13)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-13H,1-9H2,(H2,16,17,18).
What are the key properties of [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate?
[1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate has a molecular weight of 301.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)pyrrolidin-2-yl] dihydrogen phosphate is sourced from PubChem (CID 141236154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).