(1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C13H20NO7P — CID 142644773

IUPAC(1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCCOP(=O)(/C=C1\C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@H]12)OCC
InChIInChI=1S/C13H20NO7P/c1-3-20-22(19,21-4-2)6-7-5-13(14,12(17)18)10-8(7)9(10)11(15)16/h6,8-10H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)/b7-6+/t8-,9-,10-,13-/m0/s1
InChIKeySBNIXKRIVGOOTB-VGMZLMRDSA-N
MW333.28 g/mol
LogP1.27
Rot. Bonds7

About (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 142644773) has the molecular formula C13H20NO7P and a molecular weight of 333.28 g/mol. Its IUPAC name is (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID142644773
Molecular FormulaC13H20NO7P
Molecular Weight333.28 g/mol
Exact Mass333.10
IUPAC Name(1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCCOP(=O)(/C=C1\C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@H]12)OCC
InChIInChI=1S/C13H20NO7P/c1-3-20-22(19,21-4-2)6-7-5-13(14,12(17)18)10-8(7)9(10)11(15)16/h6,8-10H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)/b7-6+/t8-,9-,10-,13-/m0/s1
InChIKeySBNIXKRIVGOOTB-VGMZLMRDSA-N
XLogP1.27
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S,6R)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 57000842
(1R,2S,5S,6S)-2-amino-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 13006360
1-(diethoxyphosphorylmethylidene)-2-nitrosocyclohexane
CID 174930789
3-(diethoxyphosphorylmethylidene)oxetane
CID 46203851
(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
CID 101027986
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
2-diethoxyphosphoryl-1-ethoxyethenol
CID 15972171
3-diethoxyphosphoryl-2-methylprop-2-enoic acid
CID 71398288
(4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid
CID 59964160
(1E,3Z)-4-diethoxyphosphoryl-1-ethoxybuta-1,3-diene-1,3-diol
CID 134871026
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
1-diethoxyphosphoryl-2-ethenylcyclopropan-1-amine
CID 59127622

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 142644773) is (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CCOP(=O)(/C=C1\C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@H]12)OCC.
What is the InChIKey of (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is SBNIXKRIVGOOTB-VGMZLMRDSA-N. The full InChI is InChI=1S/C13H20NO7P/c1-3-20-22(19,21-4-2)6-7-5-13(14,12(17)18)10-8(7)9(10)11(15)16/h6,8-10H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)/b7-6+/t8-,9-,10-,13-/m0/s1.
What are the key properties of (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 333.28 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 142644773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).