(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid

C19H19NO5 — CID 167770393

IUPAC(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCOc1cc(CN[C@@H]2C[C@H](C(=O)O)c3ccccc32)cc2c1OCO2
InChIInChI=1S/C19H19NO5/c1-23-16-6-11(7-17-18(16)25-10-24-17)9-20-15-8-14(19(21)22)12-4-2-3-5-13(12)15/h2-7,14-15,20H,8-10H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyFSKOFGWMVGXUDW-LSDHHAIUSA-N
MW341.36 g/mol
LogP2.83
Rot. Bonds5

About (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid

(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 167770393) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID167770393
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCOc1cc(CN[C@@H]2C[C@H](C(=O)O)c3ccccc32)cc2c1OCO2
InChIInChI=1S/C19H19NO5/c1-23-16-6-11(7-17-18(16)25-10-24-17)9-20-15-8-14(19(21)22)12-4-2-3-5-13(12)15/h2-7,14-15,20H,8-10H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyFSKOFGWMVGXUDW-LSDHHAIUSA-N
XLogP2.83
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
CID 124542831
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 56827821
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
cyclopropyl-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]methanone
CID 56808723
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid (CID 167770393) is (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid is COc1cc(CN[C@@H]2C[C@H](C(=O)O)c3ccccc32)cc2c1OCO2.
What is the InChIKey of (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is FSKOFGWMVGXUDW-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19NO5/c1-23-16-6-11(7-17-18(16)25-10-24-17)9-20-15-8-14(19(21)22)12-4-2-3-5-13(12)15/h2-7,14-15,20H,8-10H2,1H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid?
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 167770393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).