trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid

C6H11FNO5P — CID 50902526

IUPACtrans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@]1(F)CCP(=O)(O)O
InChIInChI=1S/C6H11FNO5P/c7-5(1-2-14(11,12)13)3-6(5,8)4(9)10/h1-3,8H2,(H,9,10)(H2,11,12,13)/t5-,6+/m0/s1
InChIKeyTUIJNSHOVDGPRM-NTSWFWBYSA-N
MW227.13 g/mol
LogP-0.55
Rot. Bonds4

About trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid (PubChem CID 50902526) has the molecular formula C6H11FNO5P and a molecular weight of 227.13 g/mol. Its IUPAC name is trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid
PubChem CID50902526
Molecular FormulaC6H11FNO5P
Molecular Weight227.13 g/mol
Exact Mass227.04
IUPAC Nametrans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@]1(F)CCP(=O)(O)O
InChIInChI=1S/C6H11FNO5P/c7-5(1-2-14(11,12)13)3-6(5,8)4(9)10/h1-3,8H2,(H,9,10)(H2,11,12,13)/t5-,6+/m0/s1
InChIKeyTUIJNSHOVDGPRM-NTSWFWBYSA-N
XLogP-0.55
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid (CID 50902526) is trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid is N[C@@]1(C(=O)O)C[C@@]1(F)CCP(=O)(O)O.
What is the InChIKey of trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid?
The InChIKey is TUIJNSHOVDGPRM-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H11FNO5P/c7-5(1-2-14(11,12)13)3-6(5,8)4(9)10/h1-3,8H2,(H,9,10)(H2,11,12,13)/t5-,6+/m0/s1.
What are the key properties of trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid has a molecular weight of 227.13 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-amino-2-fluoro-2-(2-phosphonoethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 50902526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).