(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid

C10H11NO3 — CID 131098619

IUPAC(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid
SMILESN[C@H]1COCc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H11NO3/c11-9-5-14-4-7-3-6(10(12)13)1-2-8(7)9/h1-3,9H,4-5,11H2,(H,12,13)/t9-/m0/s1
InChIKeyHEKWSQPDMKEIPD-VIFPVBQESA-N
MW193.20 g/mol
LogP0.91
Rot. Bonds1

About (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid

(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid (PubChem CID 131098619) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid
PubChem CID131098619
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid
SMILESN[C@H]1COCc2cc(C(=O)O)ccc21
InChIInChI=1S/C10H11NO3/c11-9-5-14-4-7-3-6(10(12)13)1-2-8(7)9/h1-3,9H,4-5,11H2,(H,12,13)/t9-/m0/s1
InChIKeyHEKWSQPDMKEIPD-VIFPVBQESA-N
XLogP0.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The IUPAC name of (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid (CID 131098619) is (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid.
What is the SMILES notation for (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The canonical SMILES for (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid is N[C@H]1COCc2cc(C(=O)O)ccc21.
What is the InChIKey of (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The InChIKey is HEKWSQPDMKEIPD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11NO3/c11-9-5-14-4-7-3-6(10(12)13)1-2-8(7)9/h1-3,9H,4-5,11H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid?
(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid is sourced from PubChem (CID 131098619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).