2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate

C13H19NO6P- — CID 169303589

IUPAC2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate
SMILESO=C(NCCOP(=O)([O-])O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C13H20NO6P/c15-13(14-7-8-20-21(16,17)18)19-9-12-10-5-3-1-2-4-6-11(10)12/h10-12H,3-9H2,(H,14,15)(H2,16,17,18)/p-1/t10-,11+,12?
InChIKeyHOVPHDRXEKTRKH-FOSCPWQOSA-M
MW316.27 g/mol
LogP0.63
Rot. Bonds6

About 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate

2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate (PubChem CID 169303589) has the molecular formula C13H19NO6P- and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate
PubChem CID169303589
Molecular FormulaC13H19NO6P-
Molecular Weight316.27 g/mol
Exact Mass316.10
IUPAC Name2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate
SMILESO=C(NCCOP(=O)([O-])O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C13H20NO6P/c15-13(14-7-8-20-21(16,17)18)19-9-12-10-5-3-1-2-4-6-11(10)12/h10-12H,3-9H2,(H,14,15)(H2,16,17,18)/p-1/t10-,11+,12?
InChIKeyHOVPHDRXEKTRKH-FOSCPWQOSA-M
XLogP0.63
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412402
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 137402895
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
CID 170175803
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
CID 167151238
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170071872
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121242067
9-bicyclo[6.1.0]non-4-ynylmethyl hydrogen carbonate
CID 141364069
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
CID 129308847

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate?
The IUPAC name of 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate (CID 169303589) is 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate.
What is the SMILES notation for 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate?
The canonical SMILES for 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate is O=C(NCCOP(=O)([O-])O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate?
The InChIKey is HOVPHDRXEKTRKH-FOSCPWQOSA-M. The full InChI is InChI=1S/C13H20NO6P/c15-13(14-7-8-20-21(16,17)18)19-9-12-10-5-3-1-2-4-6-11(10)12/h10-12H,3-9H2,(H,14,15)(H2,16,17,18)/p-1/t10-,11+,12?.
What are the key properties of 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate?
2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate has a molecular weight of 316.27 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate is sourced from PubChem (CID 169303589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).