2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate

C14H25N2O5P — CID 68973786

IUPAC2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate
SMILESO=C(NCCOP(=O)(O)O)NCC12CCC(C1)C1CCCC12
InChIInChI=1S/C14H25N2O5P/c17-13(15-6-7-21-22(18,19)20)16-9-14-5-4-10(8-14)11-2-1-3-12(11)14/h10-12H,1-9H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyBHTHLNNSPOZGPV-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.61
Rot. Bonds6

About 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate

2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate (PubChem CID 68973786) has the molecular formula C14H25N2O5P and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate
PubChem CID68973786
Molecular FormulaC14H25N2O5P
Molecular Weight332.34 g/mol
Exact Mass332.15
IUPAC Name2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate
SMILESO=C(NCCOP(=O)(O)O)NCC12CCC(C1)C1CCCC12
InChIInChI=1S/C14H25N2O5P/c17-13(15-6-7-21-22(18,19)20)16-9-14-5-4-10(8-14)11-2-1-3-12(11)14/h10-12H,1-9H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyBHTHLNNSPOZGPV-UHFFFAOYSA-N
XLogP1.61
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate?
The IUPAC name of 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate (CID 68973786) is 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate.
What is the SMILES notation for 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate?
The canonical SMILES for 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate is O=C(NCCOP(=O)(O)O)NCC12CCC(C1)C1CCCC12.
What is the InChIKey of 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate?
The InChIKey is BHTHLNNSPOZGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O5P/c17-13(15-6-7-21-22(18,19)20)16-9-14-5-4-10(8-14)11-2-1-3-12(11)14/h10-12H,1-9H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate?
2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate has a molecular weight of 332.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tricyclo[5.2.1.02,6]decanylmethylcarbamoylamino)ethyl dihydrogen phosphate is sourced from PubChem (CID 68973786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).