(2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid

C15H18N2O4 — CID 64714435

IUPAC(2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O4/c18-11-6-13(15(20)21)17(8-11)14(19)12-5-9-3-1-2-4-10(9)7-16-12/h1-4,11-13,16,18H,5-8H2,(H,20,21)/t11-,12+,13-/m0/s1
InChIKeyDSIMBQIFSFRSKL-XQQFMLRXSA-N
MW290.32 g/mol
LogP-0.25
Rot. Bonds2

About (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 64714435) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID64714435
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O4/c18-11-6-13(15(20)21)17(8-11)14(19)12-5-9-3-1-2-4-10(9)7-16-12/h1-4,11-13,16,18H,5-8H2,(H,20,21)/t11-,12+,13-/m0/s1
InChIKeyDSIMBQIFSFRSKL-XQQFMLRXSA-N
XLogP-0.25
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158803
1-(2,3-dihydro-1H-indene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106892310
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
(2S,4R)-1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107842979
2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 169430279
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
(2S,4R)-4-hydroxy-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 63844034
1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 104896094
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156
1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 61147948
2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61370364

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 64714435) is (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DSIMBQIFSFRSKL-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-11-6-13(15(20)21)17(8-11)14(19)12-5-9-3-1-2-4-10(9)7-16-12/h1-4,11-13,16,18H,5-8H2,(H,20,21)/t11-,12+,13-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).