(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C10H11NO3 — CID 148549324

IUPAC(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1O
InChIInChI=1S/C10H11NO3/c12-10(13)9-5-7-3-1-2-4-8(7)6-11(9)14/h1-4,9,14H,5-6H2,(H,12,13)/t9-/m0/s1
InChIKeyKDMQHVHBDZWKSZ-VIFPVBQESA-N
MW193.20 g/mol
LogP0.89
Rot. Bonds1

About (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 148549324) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID148549324
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1O
InChIInChI=1S/C10H11NO3/c12-10(13)9-5-7-3-1-2-4-8(7)6-11(9)14/h1-4,9,14H,5-6H2,(H,12,13)/t9-/m0/s1
InChIKeyKDMQHVHBDZWKSZ-VIFPVBQESA-N
XLogP0.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061683
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 105360691
2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523901
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 148549324) is (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1O.
What is the InChIKey of (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KDMQHVHBDZWKSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11NO3/c12-10(13)9-5-7-3-1-2-4-8(7)6-11(9)14/h1-4,9,14H,5-6H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 148549324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).