(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

C14H20N2O7 — CID 158123957

IUPAC(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN(N)[C@@H]1Cc2ccccc2[C@H]1O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H14N2O.C4H6O6/c1-12(11)9-6-7-4-2-3-5-8(7)10(9)13;5-1(3(7)8)2(6)4(9)10/h2-5,9-10,13H,6,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-,10-;1-,2-/m11/s1
InChIKeyFRXWUNIBLAKANP-SVSJBQMCSA-N
MW328.32 g/mol
LogP-1.67
Rot. Bonds4

About (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 158123957) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID158123957
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN(N)[C@@H]1Cc2ccccc2[C@H]1O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H14N2O.C4H6O6/c1-12(11)9-6-7-4-2-3-5-8(7)10(9)13;5-1(3(7)8)2(6)4(9)10/h2-5,9-10,13H,6,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-,10-;1-,2-/m11/s1
InChIKeyFRXWUNIBLAKANP-SVSJBQMCSA-N
XLogP-1.67
TPSA164.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.32
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane
CID 158628530
(1S,2R)-2-(diethylamino)-2,3-dihydro-1H-inden-1-ol
CID 131856725
(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
CID 152750392
(1S,2R)-2-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-2,3-dihydro-1H-inden-1-ol
CID 97335621
(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid
CID 167777974
N-[2-[[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-methylamino]ethyl]methanesulfonamide
CID 97335641
N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 130969150
(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 69235919
2-[2-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 143121060
(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-ol;hydrochloride
CID 71776086

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 158123957) is (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is CN(N)[C@@H]1Cc2ccccc2[C@H]1O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is FRXWUNIBLAKANP-SVSJBQMCSA-N. The full InChI is InChI=1S/C10H14N2O.C4H6O6/c1-12(11)9-6-7-4-2-3-5-8(7)10(9)13;5-1(3(7)8)2(6)4(9)10/h2-5,9-10,13H,6,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-,10-;1-,2-/m11/s1.
What are the key properties of (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?
(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 328.32 g/mol, XLogP of -1.67, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 158123957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).