4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid

C14H17NO4 — CID 2942011

IUPAC4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C14H17NO4/c16-13(5-6-14(17)18)15-9-12-11-4-2-1-3-10(11)7-8-19-12/h1-4,12H,5-9H2,(H,15,16)(H,17,18)
InChIKeyNYTMEKPUZDMWPK-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.28
Rot. Bonds5

About 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid

4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid (PubChem CID 2942011) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid
PubChem CID2942011
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C14H17NO4/c16-13(5-6-14(17)18)15-9-12-11-4-2-1-3-10(11)7-8-19-12/h1-4,12H,5-9H2,(H,15,16)(H,17,18)
InChIKeyNYTMEKPUZDMWPK-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid (CID 2942011) is 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NCC1OCCc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is NYTMEKPUZDMWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(5-6-14(17)18)15-9-12-11-4-2-1-3-10(11)7-8-19-12/h1-4,12H,5-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid?
4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2942011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).