(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C20H21NO3 — CID 98189841

IUPAC(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-13(2)21-18(14-9-5-4-6-10-14)17(20(23)24)15-11-7-8-12-16(15)19(21)22/h4-13,17-18H,3H2,1-2H3,(H,23,24)/t13-,17+,18+/m1/s1
InChIKeyCYRZTMVTPZWDAG-BVGQSLNGSA-N
MW323.39 g/mol
LogP3.85
Rot. Bonds4

About (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 98189841) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID98189841
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-13(2)21-18(14-9-5-4-6-10-14)17(20(23)24)15-11-7-8-12-16(15)19(21)22/h4-13,17-18H,3H2,1-2H3,(H,23,24)/t13-,17+,18+/m1/s1
InChIKeyCYRZTMVTPZWDAG-BVGQSLNGSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 98189841) is (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is CC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)O)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is CYRZTMVTPZWDAG-BVGQSLNGSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-13(2)21-18(14-9-5-4-6-10-14)17(20(23)24)15-11-7-8-12-16(15)19(21)22/h4-13,17-18H,3H2,1-2H3,(H,23,24)/t13-,17+,18+/m1/s1.
What are the key properties of (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 98189841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).