(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C15H19NO5 — CID 86307521

IUPAC(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1N[C@@H](C(=O)O)Cc2ccc(O)cc21
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(20)12-10-7-9(17)5-4-8(10)6-11(16-12)13(18)19/h4-5,7,11-12,16-17H,6H2,1-3H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyMNZIGCRSRYCUIM-NEPJUHHUSA-N
MW293.32 g/mol
LogP1.37
Rot. Bonds2

About (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 86307521) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID86307521
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1N[C@@H](C(=O)O)Cc2ccc(O)cc21
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(20)12-10-7-9(17)5-4-8(10)6-11(16-12)13(18)19/h4-5,7,11-12,16-17H,6H2,1-3H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyMNZIGCRSRYCUIM-NEPJUHHUSA-N
XLogP1.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 86307521) is (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)[C@H]1N[C@@H](C(=O)O)Cc2ccc(O)cc21.
What is the InChIKey of (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is MNZIGCRSRYCUIM-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)21-14(20)12-10-7-9(17)5-4-8(10)6-11(16-12)13(18)19/h4-5,7,11-12,16-17H,6H2,1-3H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 86307521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).