(3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one

C16H20N4O2 — CID 11087898

IUPAC(3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILES[N-]=[N+]=N[C@@]1(Cc2ccccc2)CC[C@@H]2CC[C@@H](CO)N2C1=O
InChIInChI=1S/C16H20N4O2/c17-19-18-16(10-12-4-2-1-3-5-12)9-8-13-6-7-14(11-21)20(13)15(16)22/h1-5,13-14,21H,6-11H2/t13-,14-,16+/m0/s1
InChIKeySSCBZYDASRRHNB-OFQRWUPVSA-N
MW300.36 g/mol
LogP2.42
Rot. Bonds4

About (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one

(3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 11087898) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
PubChem CID11087898
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILES[N-]=[N+]=N[C@@]1(Cc2ccccc2)CC[C@@H]2CC[C@@H](CO)N2C1=O
InChIInChI=1S/C16H20N4O2/c17-19-18-16(10-12-4-2-1-3-5-12)9-8-13-6-7-14(11-21)20(13)15(16)22/h1-5,13-14,21H,6-11H2/t13-,14-,16+/m0/s1
InChIKeySSCBZYDASRRHNB-OFQRWUPVSA-N
XLogP2.42
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
CID 118738658
(3S)-7-[chloro(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11055483
(3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134969892
(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134980565
1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110156399
1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
CID 110156400
deamino-hPhe-Oic(3aR,7axi)-Pro-ol
CID 18642635
4-Oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 21703013
(6S,8aS)-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 53730435
(8aS)-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 53730436
(3S,6S)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylic acid
CID 53733130
4-Oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 57230895

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The IUPAC name of (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 11087898) is (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is [N-]=[N+]=N[C@@]1(Cc2ccccc2)CC[C@@H]2CC[C@@H](CO)N2C1=O.
What is the InChIKey of (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is SSCBZYDASRRHNB-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-19-18-16(10-12-4-2-1-3-5-12)9-8-13-6-7-14(11-21)20(13)15(16)22/h1-5,13-14,21H,6-11H2/t13-,14-,16+/m0/s1.
What are the key properties of (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one?
(3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 300.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 11087898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).