[(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid

C8H14NO5P — CID 102594160

IUPAC[(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid
SMILESCOC(=O)[C@]1(P(=O)(O)O)CCC=C[C@@H]1N
InChIInChI=1S/C8H14NO5P/c1-14-7(10)8(15(11,12)13)5-3-2-4-6(8)9/h2,4,6H,3,5,9H2,1H3,(H2,11,12,13)/t6-,8-/m0/s1
InChIKeyMINVMPCRMVWVAM-XPUUQOCRSA-N
MW235.18 g/mol
LogP-0.25
Rot. Bonds2

About [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid

[(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid (PubChem CID 102594160) has the molecular formula C8H14NO5P and a molecular weight of 235.18 g/mol. Its IUPAC name is [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid.

Molecular Properties

Compound Name[(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid
PubChem CID102594160
Molecular FormulaC8H14NO5P
Molecular Weight235.18 g/mol
Exact Mass235.06
IUPAC Name[(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid
SMILESCOC(=O)[C@]1(P(=O)(O)O)CCC=C[C@@H]1N
InChIInChI=1S/C8H14NO5P/c1-14-7(10)8(15(11,12)13)5-3-2-4-6(8)9/h2,4,6H,3,5,9H2,1H3,(H2,11,12,13)/t6-,8-/m0/s1
InChIKeyMINVMPCRMVWVAM-XPUUQOCRSA-N
XLogP-0.25
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid?
The IUPAC name of [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid (CID 102594160) is [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid.
What is the SMILES notation for [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid?
The canonical SMILES for [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid is COC(=O)[C@]1(P(=O)(O)O)CCC=C[C@@H]1N.
What is the InChIKey of [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid?
The InChIKey is MINVMPCRMVWVAM-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H14NO5P/c1-14-7(10)8(15(11,12)13)5-3-2-4-6(8)9/h2,4,6H,3,5,9H2,1H3,(H2,11,12,13)/t6-,8-/m0/s1.
What are the key properties of [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid?
[(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid has a molecular weight of 235.18 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid is sourced from PubChem (CID 102594160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).