(3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

C14H17NO3 — CID 155935501

IUPAC(3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)(C)[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2,3)11-10(13(17)18)8-6-4-5-7-9(8)12(16)15-11/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyJPOQSIKJFWVIPZ-QWRGUYRKSA-N
MW247.29 g/mol
LogP2.01
Rot. Bonds1

About (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

(3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 155935501) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID155935501
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)(C)[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO3/c1-14(2,3)11-10(13(17)18)8-6-4-5-7-9(8)12(16)15-11/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1
InChIKeyJPOQSIKJFWVIPZ-QWRGUYRKSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (CID 155935501) is (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is CC(C)(C)[C@H]1NC(=O)c2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is JPOQSIKJFWVIPZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)11-10(13(17)18)8-6-4-5-7-9(8)12(16)15-11/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
(3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-tert-butyl-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 155935501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).