5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C23H28N2O3S — CID 139781612

IUPAC5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESO=C(O)C1=C2C(CS[C@H]3CCN(Cc4ccccc4)C3)CCCC2C2CC(=O)N12
InChIInChI=1S/C23H28N2O3S/c26-20-11-19-18-8-4-7-16(21(18)22(23(27)28)25(19)20)14-29-17-9-10-24(13-17)12-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,27,28)/t16?,17-,18?,19?/m0/s1
InChIKeyBGVDQDDIFVCTQI-JRVPFXOQSA-N
MW412.56 g/mol
LogP3.36
Rot. Bonds6

About 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 139781612) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID139781612
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESO=C(O)C1=C2C(CS[C@H]3CCN(Cc4ccccc4)C3)CCCC2C2CC(=O)N12
InChIInChI=1S/C23H28N2O3S/c26-20-11-19-18-8-4-7-16(21(18)22(23(27)28)25(19)20)14-29-17-9-10-24(13-17)12-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,27,28)/t16?,17-,18?,19?/m0/s1
InChIKeyBGVDQDDIFVCTQI-JRVPFXOQSA-N
XLogP3.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid with MolForge

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Related Compounds

benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10758580
5-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 69000803
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
(3aS,7aR)-5-benzyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 170698594
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169109303
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
1-(1-benzylpyrrolidin-3-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661797
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
CID 98010274
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 139781612) is 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is O=C(O)C1=C2C(CS[C@H]3CCN(Cc4ccccc4)C3)CCCC2C2CC(=O)N12.
What is the InChIKey of 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is BGVDQDDIFVCTQI-JRVPFXOQSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-20-11-19-18-8-4-7-16(21(18)22(23(27)28)25(19)20)14-29-17-9-10-24(13-17)12-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,27,28)/t16?,17-,18?,19?/m0/s1.
What are the key properties of 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 412.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 139781612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).