(1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid

C13H18NO4P — CID 7714837

IUPAC(1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCN(C)CP(=O)(O)[C@H]1Cc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C13H18NO4P/c1-14(2)8-19(17,18)11-7-9-5-3-4-6-10(9)12(11)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyAVXJHCOALLFXGU-NWDGAFQWSA-N
MW283.26 g/mol
LogP1.57
Rot. Bonds4

About (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid

(1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 7714837) has the molecular formula C13H18NO4P and a molecular weight of 283.26 g/mol. Its IUPAC name is (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID7714837
Molecular FormulaC13H18NO4P
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name(1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCN(C)CP(=O)(O)[C@H]1Cc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C13H18NO4P/c1-14(2)8-19(17,18)11-7-9-5-3-4-6-10(9)12(11)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyAVXJHCOALLFXGU-NWDGAFQWSA-N
XLogP1.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
(1R,2S)-2-phosphonato-2,3-dihydro-1H-indene-1-carboxylate
CID 7707687
[(1R,2S)-1-carboxy-2,3-dihydro-1H-inden-2-yl]-hydroxy-oxophosphanium
CID 7720814
tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 69235919
1-carbamoyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 91536565
(1S,2R)-1-N,1-N-dimethyl-2,3-dihydro-1H-indene-1,2-dicarboxamide
CID 10681080
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283
2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane
CID 158628530
2-[[2-(3-ethylphenyl)acetyl]amino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167813182
2-[2-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 143121060
[2,3-dihydro-1H-inden-2-yl(hydroxy)phosphoryl]methylazanium
CID 7714777

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid (CID 7714837) is (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid is CN(C)CP(=O)(O)[C@H]1Cc2ccccc2[C@H]1C(=O)O.
What is the InChIKey of (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is AVXJHCOALLFXGU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18NO4P/c1-14(2)8-19(17,18)11-7-9-5-3-4-6-10(9)12(11)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid?
(1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 283.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 7714837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).