(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid

C14H16N2O4 — CID 152750392

IUPAC(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCN(N)[C@H]1Cc2ccccc2[C@H]1OC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H16N2O4/c1-16(15)11-8-9-4-2-3-5-10(9)14(11)20-13(19)7-6-12(17)18/h2-7,11,14H,8,15H2,1H3,(H,17,18)/b7-6-/t11-,14+/m0/s1
InChIKeyJHHQMABPKJQTQI-FJKGEAFKSA-N
MW276.29 g/mol
LogP0.64
Rot. Bonds4

About (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid

(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 152750392) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID152750392
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCN(N)[C@H]1Cc2ccccc2[C@H]1OC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H16N2O4/c1-16(15)11-8-9-4-2-3-5-10(9)14(11)20-13(19)7-6-12(17)18/h2-7,11,14H,8,15H2,1H3,(H,17,18)/b7-6-/t11-,14+/m0/s1
InChIKeyJHHQMABPKJQTQI-FJKGEAFKSA-N
XLogP0.64
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid (CID 152750392) is (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid is CN(N)[C@H]1Cc2ccccc2[C@H]1OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is JHHQMABPKJQTQI-FJKGEAFKSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-16(15)11-8-9-4-2-3-5-10(9)14(11)20-13(19)7-6-12(17)18/h2-7,11,14H,8,15H2,1H3,(H,17,18)/b7-6-/t11-,14+/m0/s1.
What are the key properties of (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid?
(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 152750392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).