[(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium

C13H16NO6P+2 — CID 91145066

IUPAC[(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium
SMILESCOC(=O)[C@@H](CC[P+](=O)O)NC(=O)OCC1=CC=[C+]C=C1
InChIInChI=1S/C13H14NO6P/c1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10/h3-6,11H,7-9H2,1H3/p+2/t11-/m1/s1
InChIKeyFMVJQVQSNKRFGO-LLVKDONJSA-P
MW313.25 g/mol
LogP1.23
Rot. Bonds7

About [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium

[(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium (PubChem CID 91145066) has the molecular formula C13H16NO6P+2 and a molecular weight of 313.25 g/mol. Its IUPAC name is [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium
PubChem CID91145066
Molecular FormulaC13H16NO6P+2
Molecular Weight313.25 g/mol
Exact Mass313.07
IUPAC Name[(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium
SMILESCOC(=O)[C@@H](CC[P+](=O)O)NC(=O)OCC1=CC=[C+]C=C1
InChIInChI=1S/C13H14NO6P/c1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10/h3-6,11H,7-9H2,1H3/p+2/t11-/m1/s1
InChIKeyFMVJQVQSNKRFGO-LLVKDONJSA-P
XLogP1.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium with MolForge

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Related Compounds

methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium
CID 158587401

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium?
The IUPAC name of [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium (CID 91145066) is [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium?
The canonical SMILES for [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium is COC(=O)[C@@H](CC[P+](=O)O)NC(=O)OCC1=CC=[C+]C=C1.
What is the InChIKey of [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium?
The InChIKey is FMVJQVQSNKRFGO-LLVKDONJSA-P. The full InChI is InChI=1S/C13H14NO6P/c1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10/h3-6,11H,7-9H2,1H3/p+2/t11-/m1/s1.
What are the key properties of [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium?
[(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium has a molecular weight of 313.25 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 91145066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).