8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H18N2O3 — CID 175530777

IUPAC8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cccc(N[C@@H]3CCOC3)c2C1
InChIInChI=1S/C14H18N2O3/c17-14(18)16-6-4-10-2-1-3-13(12(10)8-16)15-11-5-7-19-9-11/h1-3,11,15H,4-9H2,(H,17,18)/t11-/m1/s1
InChIKeySJSNTALMFSSWMG-LLVKDONJSA-N
MW262.31 g/mol
LogP1.92
Rot. Bonds2

About 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175530777) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175530777
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cccc(N[C@@H]3CCOC3)c2C1
InChIInChI=1S/C14H18N2O3/c17-14(18)16-6-4-10-2-1-3-13(12(10)8-16)15-11-5-7-19-9-11/h1-3,11,15H,4-9H2,(H,17,18)/t11-/m1/s1
InChIKeySJSNTALMFSSWMG-LLVKDONJSA-N
XLogP1.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175530777) is 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2cccc(N[C@@H]3CCOC3)c2C1.
What is the InChIKey of 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is SJSNTALMFSSWMG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(18)16-6-4-10-2-1-3-13(12(10)8-16)15-11-5-7-19-9-11/h1-3,11,15H,4-9H2,(H,17,18)/t11-/m1/s1.
What are the key properties of 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175530777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).