(2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide

C15H19N3O3 — CID 56677120

IUPAC(2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NO)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H19N3O3/c19-14(17-21)13-6-3-7-18(13)15(20)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12-13,16,21H,3,6-9H2,(H,17,19)/t12-,13-/m0/s1
InChIKeyQVZNGDRGGKZTJI-STQMWFEESA-N
MW289.33 g/mol
LogP0.20
Rot. Bonds2

About (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 56677120) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID56677120
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NO)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H19N3O3/c19-14(17-21)13-6-3-7-18(13)15(20)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12-13,16,21H,3,6-9H2,(H,17,19)/t12-,13-/m0/s1
InChIKeyQVZNGDRGGKZTJI-STQMWFEESA-N
XLogP0.20
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide (CID 56677120) is (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide is O=C(NO)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QVZNGDRGGKZTJI-STQMWFEESA-N. The full InChI is InChI=1S/C15H19N3O3/c19-14(17-21)13-6-3-7-18(13)15(20)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12-13,16,21H,3,6-9H2,(H,17,19)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 289.33 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56677120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).