(3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C16H20BrNO2 — CID 134969892

IUPAC(3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC(C(Br)c2ccccc2)CC2CC[C@@H](CO)N12
InChIInChI=1S/C16H20BrNO2/c17-16(11-4-2-1-3-5-11)12-8-13-6-7-14(10-19)18(13)15(20)9-12/h1-5,12-14,16,19H,6-10H2/t12?,13?,14-,16?/m0/s1
InChIKeyCGFJXAXMMWZWBN-JNJRBNHSSA-N
MW338.25 g/mol
LogP2.88
Rot. Bonds3

About (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 134969892) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID134969892
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC(C(Br)c2ccccc2)CC2CC[C@@H](CO)N12
InChIInChI=1S/C16H20BrNO2/c17-16(11-4-2-1-3-5-11)12-8-13-6-7-14(10-19)18(13)15(20)9-12/h1-5,12-14,16,19H,6-10H2/t12?,13?,14-,16?/m0/s1
InChIKeyCGFJXAXMMWZWBN-JNJRBNHSSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-[chloro(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11055483
(3S,6R,8aS)-6-azido-6-benzyl-3-(hydroxymethyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 11087898
(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-Phe(2-F)-Oic-ol
CID 138047394
(3S,6R,8aS)-6-benzyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 141851538
Ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one
CID 142116001
5-oxo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 151351334
(8aS)-5-oxo-6-phenyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 175333542
(2S,3R,8S,8aS)-8-hydroxy-3-phenyl-2-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10880284
(2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10914053

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 134969892) is (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CC(C(Br)c2ccccc2)CC2CC[C@@H](CO)N12.
What is the InChIKey of (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is CGFJXAXMMWZWBN-JNJRBNHSSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-16(11-4-2-1-3-5-11)12-8-13-6-7-14(10-19)18(13)15(20)9-12/h1-5,12-14,16,19H,6-10H2/t12?,13?,14-,16?/m0/s1.
What are the key properties of (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 338.25 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[bromo(phenyl)methyl]-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 134969892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).