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

C15H18N2O3 — CID 11876670

IUPAC(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O3/c18-14(17-7-3-6-13(17)15(19)20)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyPHZBXHVEFIDZFW-STQMWFEESA-N
MW274.32 g/mol
LogP0.78
Rot. Bonds2

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

(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11876670) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11876670
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H18N2O3/c18-14(17-7-3-6-13(17)15(19)20)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyPHZBXHVEFIDZFW-STQMWFEESA-N
XLogP0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 11876670) is (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PHZBXHVEFIDZFW-STQMWFEESA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(17-7-3-6-13(17)15(19)20)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11876670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).