(6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid

C19H18ClN3O3 — CID 177114847

IUPAC(6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CC=CC2)c2c(Cl)nc(NCc3ccccc3)c(=O)n21
InChIInChI=1S/C19H18ClN3O3/c20-15-14-19(8-4-5-9-19)10-13(18(25)26)23(14)17(24)16(22-15)21-11-12-6-2-1-3-7-12/h1-7,13H,8-11H2,(H,21,22)(H,25,26)/t13-/m0/s1
InChIKeyOKLGFCWYMSEMNT-ZDUSSCGKSA-N
MW371.82 g/mol
LogP3.13
Rot. Bonds4

About (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid

(6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid (PubChem CID 177114847) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid
PubChem CID177114847
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CC=CC2)c2c(Cl)nc(NCc3ccccc3)c(=O)n21
InChIInChI=1S/C19H18ClN3O3/c20-15-14-19(8-4-5-9-19)10-13(18(25)26)23(14)17(24)16(22-15)21-11-12-6-2-1-3-7-12/h1-7,13H,8-11H2,(H,21,22)(H,25,26)/t13-/m0/s1
InChIKeyOKLGFCWYMSEMNT-ZDUSSCGKSA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid?
The IUPAC name of (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid (CID 177114847) is (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid.
What is the SMILES notation for (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid?
The canonical SMILES for (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid is O=C(O)[C@@H]1CC2(CC=CC2)c2c(Cl)nc(NCc3ccccc3)c(=O)n21.
What is the InChIKey of (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid?
The InChIKey is OKLGFCWYMSEMNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c20-15-14-19(8-4-5-9-19)10-13(18(25)26)23(14)17(24)16(22-15)21-11-12-6-2-1-3-7-12/h1-7,13H,8-11H2,(H,21,22)(H,25,26)/t13-/m0/s1.
What are the key properties of (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid?
(6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(benzylamino)-1-chloro-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrazine-8,4'-cyclopentene]-6-carboxylic acid is sourced from PubChem (CID 177114847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).