(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid

C18H23N3O5 — CID 171733457

IUPAC(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCN1c2ccccc2NC(=O)[C@]12C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H23N3O5/c1-17(2,3)26-16(25)21-10-18(9-13(21)14(22)23)15(24)19-11-7-5-6-8-12(11)20(18)4/h5-8,13H,9-10H2,1-4H3,(H,19,24)(H,22,23)/t13-,18+/m0/s1
InChIKeyXPVLKFATPWFFAZ-SCLBCKFNSA-N
MW361.40 g/mol
LogP1.91
Rot. Bonds1

About (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid

(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 171733457) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

Compound Name(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid
PubChem CID171733457
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCN1c2ccccc2NC(=O)[C@]12C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H23N3O5/c1-17(2,3)26-16(25)21-10-18(9-13(21)14(22)23)15(24)19-11-7-5-6-8-12(11)20(18)4/h5-8,13H,9-10H2,1-4H3,(H,19,24)(H,22,23)/t13-,18+/m0/s1
InChIKeyXPVLKFATPWFFAZ-SCLBCKFNSA-N
XLogP1.91
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423
tert-butyl (2'R,3S)-2-oxo-2'-phenylspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 71494321
tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate
CID 171733539
tert-butyl (2'S,3R)-2'-carbamoyl-2-oxospiro[1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-1'-carboxylate
CID 171733314
(3S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 69045674
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
4-[(2-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,4-dicarboxylic acid
CID 174241690
(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid
CID 131229386
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
tert-butyl (2'S,3S)-2'-carbamoylspiro[1,2-dihydroindole-3,4'-pyrrolidine]-1'-carboxylate
CID 167078747
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
CID 101015518

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid?
The IUPAC name of (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid (CID 171733457) is (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid.
What is the SMILES notation for (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid?
The canonical SMILES for (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid is CN1c2ccccc2NC(=O)[C@]12C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid?
The InChIKey is XPVLKFATPWFFAZ-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-17(2,3)26-16(25)21-10-18(9-13(21)14(22)23)15(24)19-11-7-5-6-8-12(11)20(18)4/h5-8,13H,9-10H2,1-4H3,(H,19,24)(H,22,23)/t13-,18+/m0/s1.
What are the key properties of (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid?
(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 171733457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).